| Index. | Family | Index. | Family |
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 1. |
FFCM1(-) |
1. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +4.6 | +5.8 | +6.3 |
|---|
Arrhenius(A=(9.841e+13,'cm^3/(mol*s)'), n=0, Ea=(15.31,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +4.6 | +5.7 | +6.3 |
|---|
Arrhenius(A=(2.203e+16,'cm^3/(mol*s)'), n=-0.671, Ea=(17041,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54
|
H298 (kcal/mol) = 16.42
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 14.65
|
| ! Library reaction: FFCM1(-)
! Flux pairs: O2(4), OH(7); H(5), O(6);
O2(4)+H(5)=O(6)+OH(7) 9.841000e+13 0.000 15.310
|
! Library reaction: Unclassified
H+O2=O+OH 2.203000e+16 -0.671 17.041
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 2. |
FFCM1(-) |
2. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +5.1 | +6.1 | +6.8 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(3.848e+12,'cm^3/(mol*s)'), n=0, Ea=(7.95,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(6.687e+14,'cm^3/(mol*s)'), n=0, Ea=(19.18,'kcal/mol'), T0=(1,'K'))]) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +5.4 | +6.3 | +6.9 |
|---|
Arrhenius(A=(45890,'cm^3/(mol*s)'), n=2.7, Ea=(6260,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
|
H298 (kcal/mol) = 1.52
S298 (cal/mol*K) = 1.60
G298 (kcal/mol) = 1.05
|
| ! Library reaction: FFCM1(-)
O(6)+H2(8)=H(5)+OH(7) 3.848000e+12 0.000 7.950
DUPLICATE
! Library reaction: FFCM1(-)
O(6)+H2(8)=H(5)+OH(7) 6.687000e+14 0.000 19.180
DUPLICATE
|
! Library reaction: Unclassified
H2+O=H+OH 4.589000e+04 2.700 6.260
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 4. |
FFCM1(-) |
3. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.1 | +6.6 | +7.0 |
|---|
Arrhenius(A=(2.256e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3.437,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.0 | +6.5 | +6.8 |
|---|
Arrhenius(A=(1.734e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
|
H298 (kcal/mol) = -14.67
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -13.90
|
| ! Library reaction: FFCM1(-)
! Flux pairs: OH(7), H2O(9); H2(8), H(5);
OH(7)+H2(8)=H(5)+H2O(9) 2.256000e+08 1.510 3.437
|
! Library reaction: Unclassified
H2+OH=H+H2O 1.734000e+08 1.510 3.430
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 5. |
FFCM1(-) |
4. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.2 | +6.5 | +6.7 |
|---|
Arrhenius(A=(31610,'cm^3/(mol*s)'), n=2.42, Ea=(-1.928,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.3 | +6.5 | +6.8 |
|---|
Arrhenius(A=(39730,'cm^3/(mol*s)'), n=2.4, Ea=(-2110,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66
|
H298 (kcal/mol) = -16.19
S298 (cal/mol*K) = -4.19
G298 (kcal/mol) = -14.94
|
| ! Library reaction: FFCM1(-)
! Flux pairs: OH(7), H2O(9); OH(7), O(6);
OH(7)+OH(7)=O(6)+H2O(9) 3.161000e+04 2.420 -1.928
|
! Library reaction: Unclassified
OH+OH=H2O+O 3.973000e+04 2.400 -2.110
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 6. |
FFCM1(-) |
5. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -34.4 | -12.3 | -5.1 | -1.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -33.4 | -11.3 | -4.1 | -0.6 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(4.58e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104.39,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 12.02, Molecule(smiles="[He]"): 0.0, Molecule(smiles="[H][H]"): 2.55, Molecule(smiles="[Ar]"): 0.0, Molecule(smiles="[C-]#[O+]"): 1.95, Molecule(smiles="O=C=O"): 3.83, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="N#N"): 1.01}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.9 | +4.3 | +4.0 | +3.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.9 | +5.3 | +5.0 | +4.7 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(1.78e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.63, Molecule(smiles="O=C=O"): 0.0, Molecule(smiles="[H][H]"): 0.0, Molecule(smiles="O"): 0.0}) |
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.61
G298 (kcal/mol) = 97.17
|
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H2(8), H(5); H2(8), H(5);
H2(8)+M=H(5)+H(5)+M 4.580e+19 -1.400 104.390
Ar(10)/0.00/ N2/1.01/ H2O(9)/12.02/ CH4(3)/2.00/ He(11)/0.00/ H2(8)/2.55/ CO(14)/1.95/ CO2(15)/3.83/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
|
! Library reaction: Unclassified
H+H+M=H2+M 1.780e+18 -1.000 0.000
H2O(9)/0.00/ CO2(15)/0.00/ H2(8)/0.00/ Ar(10)/0.63/
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 9. |
FFCM1(-) |
11. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.8 | +3.4 | +3.1 | +2.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.8 | +4.4 | +4.1 | +3.9 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(6.16e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 12.0, Molecule(smiles="[He]"): 0.0, Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="[Ar]"): 0.0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.8 | +3.2 | +2.8 | +2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.8 | +4.2 | +3.8 | +3.6 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.83, Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[H][H]"): 2.4, Molecule(smiles="O"): 15.4}) |
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
|
H298 (kcal/mol) = -119.11
S298 (cal/mol*K) = -27.95
G298 (kcal/mol) = -110.78
|
| ! Library reaction: FFCM1(-)
! Flux pairs: O(6), O2(4); O(6), O2(4);
O(6)+O(6)+M=O2(4)+M 6.160e+15 -0.500 0.000
Ar(10)/0.00/ H2O(9)/12.00/ CH4(3)/2.00/ He(11)/0.00/ H2(8)/2.50/ CO(14)/1.90/ CO2(15)/3.80/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
|
! Library reaction: Unclassified
O+O+M=O2+M 1.200e+17 -1.000 0.000
H2O(9)/15.40/ CO2(15)/3.60/ H2(8)/2.40/ CO(14)/1.75/ Ar(10)/0.83/
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 12. |
FFCM1(-) |
10. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.4 | +4.8 | +4.4 | +4.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.4 | +5.8 | +5.4 | +5.2 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(4.71e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 15.8, Molecule(smiles="[He]"): 0.75, Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="[Ar]"): 0.75, Molecule(smiles="[C-]#[O+]"): 2.52, Molecule(smiles="O=C=O"): 5.01, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="N#N"): 1.32}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.7 | +5.1 | +4.7 | +4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.7 | +6.1 | +5.7 | +5.5 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(9.428e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 12.0}) |
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27
|
H298 (kcal/mol) = -102.68
S298 (cal/mol*K) = -22.00
G298 (kcal/mol) = -96.13
|
| ! Library reaction: FFCM1(-)
! Flux pairs: O(6), OH(7); H(5), OH(7);
O(6)+H(5)+M=OH(7)+M 4.710e+18 -1.000 0.000
Ar(10)/0.75/ N2/1.32/ H2O(9)/15.80/ CH4(3)/2.00/ He(11)/0.75/ H2(8)/2.50/ CO(14)/2.52/ CO2(15)/5.01/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
|
! Library reaction: Unclassified
H+O+M=OH+M 9.428e+18 -1.000 0.000
H2O(9)/12.00/ CO2(15)/3.60/ H2(8)/2.00/ CO(14)/1.75/ Ar(10)/0.70/
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 13. |
FFCM1(-) |
9. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -38.6 | -13.5 | -5.5 | -1.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -37.6 | -12.5 | -4.5 | -0.6 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(6.06e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120.8,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 0.0, Molecule(smiles="[He]"): 1.33, Molecule(smiles="[H][H]"): 3.77, Molecule(smiles="[Ar]"): 1.23, Molecule(smiles="[C-]#[O+]"): 2.4, Molecule(smiles="O=C=O"): 4.67, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="N#N"): 2.46, Molecule(smiles="[O][O]"): 1.5}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.0 | +5.1 | +4.6 | +4.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.0 | +6.1 | +5.6 | +5.2 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.38, Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.3}) |
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
|
H298 (kcal/mol) = -118.87
S298 (cal/mol*K) = -26.19
G298 (kcal/mol) = -111.07
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H2O(9), H(5); H2O(9), OH(7);
H2O(9)+M=H(5)+OH(7)+M 6.060e+27 -3.322 120.800
Ar(10)/1.23/ N2/2.46/ H2O(9)/0.00/ CH4(3)/2.00/ O2(4)/1.50/ He(11)/1.33/ H2(8)/3.77/ CO(14)/2.40/ CO2(15)/4.67/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
|
! Library reaction: Unclassified
H+OH+M=H2O+M 1.100e+22 -2.000 0.000
H2O(9)/6.30/ CO2(15)/3.60/ H2(8)/2.00/ CO(14)/1.75/ Ar(10)/0.38/
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 15. |
FFCM1(-) |
12. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.2 | +4.6 | +4.1 | +3.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.2 | +5.5 | +5.1 | +4.8 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(4.565e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+20,'cm^6/(mol^2*s)'), n=-1.72, Ea=(0.525,'kcal/mol'), T0=(1,'K')), alpha=0.5, T3=(30,'K'), T1=(90000,'K'), T2=(90000,'K'), efficiencies={Molecule(smiles="O"): 15.81, Molecule(smiles="[He]"): 0.71, Molecule(smiles="[H][H]"): 1.87, Molecule(smiles="[Ar]"): 0.6, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.45, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="N#N"): 0.96, Molecule(smiles="[O][O]"): 0.75}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.4 | +4.7 | +4.3 | +4.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.4 | +5.7 | +5.3 | +5.0 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(6.139e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.594e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.4, Molecule(smiles="[C-]#[O+]"): 1.09, Molecule(smiles="O=C=O"): 2.18, Molecule(smiles="O"): 11.89, Molecule(smiles="[O][O]"): 0.85}) |
H298 (kcal/mol) = -49.37
S298 (cal/mol*K) = -21.83
G298 (kcal/mol) = -42.86
|
H298 (kcal/mol) = -49.10
S298 (cal/mol*K) = -21.69
G298 (kcal/mol) = -42.64
|
| ! Library reaction: FFCM1(-)
! Flux pairs: O2(4), HO2(12); H(5), HO2(12);
O2(4)+H(5)(+M)=HO2(12)(+M) 4.565e+12 0.440 0.000
Ar(10)/0.60/ N2/0.96/ H2O(9)/15.81/ CH4(3)/2.00/ O2(4)/0.75/ He(11)/0.71/ H2(8)/1.87/ CO(14)/1.90/ CO2(15)/3.45/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 6.370e+20 -1.720 0.525 /
TROE/ 5.000e-01 30 9e+04 9e+04 /
|
! Library reaction: Unclassified
H+O2(+M)=HO2(+M) 6.139e+12 0.440 0.000
O2(4)/0.85/ H2O(9)/11.89/ CO2(15)/2.18/ CO(14)/1.09/ Ar(10)/0.40/
LOW/ 7.594e+19 -1.400 0.000 /
TROE/ 5.000e-01 1e-30 1e+30 0 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 16. |
FFCM1(-) |
13. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +7.0 | +7.3 | +7.5 |
|---|
Arrhenius(A=(1.23386,'m^3/(mol*s)'), n=2.20778, Ea=(-5.6135,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.14332, dn = +|- 0.017732, dEa = +|- 0.0926993 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.0 | +7.3 | +7.5 |
|---|
Arrhenius(A=(2.945e+06,'cm^3/(mol*s)'), n=2.087, Ea=(-1.455,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -17.0 | -4.6 | -0.3 | +2.0 |
|---|
Arrhenius(A=(591600,'cm^3/(mol*s)'), n=2.433, Ea=(53502,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -54.84
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -54.31
|
H298 (kcal/mol) = 55.10
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = 54.53
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HO2(12), O2(4); H(5), H2(8);
H(5)+HO2(12)=O2(4)+H2(8) 2.945000e+06 2.087 -1.455
|
! Library reaction: Unclassified
H2+O2=H+HO2 5.916000e+05 2.433 53.502
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 17. |
FFCM1(-) |
16. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5.888e+13,'cm^3/(mol*s)'), n=0, Ea=(0.3,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.743e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -37.11
S298 (cal/mol*K) = 5.89
G298 (kcal/mol) = -38.86
|
H298 (kcal/mol) = -37.16
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -38.84
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HO2(12), OH(7); H(5), OH(7);
H(5)+HO2(12)=OH(7)+OH(7) 5.888000e+13 0.000 0.300
|
! Library reaction: Unclassified
H+HO2=OH+OH 3.743000e+13 0.000 0.295
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 18. |
FFCM1(-) |
15. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.2 | +6.2 | +6.2 |
|---|
Arrhenius(A=(1.632e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -53.07
S298 (cal/mol*K) = 1.55
G298 (kcal/mol) = -53.53
|
H298 (kcal/mol) = -53.35
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -53.78
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HO2(12), H2O(9); H(5), O(6);
H(5)+HO2(12)=O(6)+H2O(9) 1.632000e+12 0.000 0.000
|
! Library reaction: Unclassified
H+HO2=H2O+O 3.970000e+12 0.000 0.671
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 19. |
FFCM1(-) |
17. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.609e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.445,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -53.44
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -53.40
|
H298 (kcal/mol) = -53.58
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -53.49
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HO2(12), O2(4); O(6), OH(7);
O(6)+HO2(12)=O2(4)+OH(7) 1.609000e+13 0.000 -0.445
|
! Library reaction: Unclassified
HO2+O=O2+OH 4.000000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 20. |
FFCM1(-) |
20. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.2 | +7.3 | +7.6 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(7.347e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.093,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(4.534e+14,'cm^3/(mol*s)'), n=0, Ea=(10.93,'kcal/mol'), T0=(1,'K'))]) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.8 | +7.4 | +8.6 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(1.41e+18,'cm^3/(mol*s)'), n=-1.76, Ea=(60,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+85,'cm^3/(mol*s)'), n=-22.3, Ea=(26900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.074e+71,'cm^3/(mol*s)'), n=-16.72, Ea=(32900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=2, Ea=(40000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+136,'cm^3/(mol*s)'), n=-40, Ea=(34800,'cal/mol'), T0=(1,'K'))]) |
H298 (kcal/mol) = -69.39
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = -68.07
|
H298 (kcal/mol) = -69.77
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = -68.43
|
| ! Library reaction: FFCM1(-)
OH(7)+HO2(12)=O2(4)+H2O(9) 7.347000e+12 0.000 -1.093
DUPLICATE
! Library reaction: FFCM1(-)
OH(7)+HO2(12)=O2(4)+H2O(9) 4.534000e+14 0.000 10.930
DUPLICATE
|
! Library reaction: Unclassified
HO2+OH=H2O+O2 1.410000e+18 -1.760 0.060
DUPLICATE
! Library reaction: Unclassified
HO2+OH=H2O+O2 1.120000e+85 -22.300 26.900
DUPLICATE
! Library reaction: Unclassified
HO2+OH=H2O+O2 1.074000e+71 -16.720 32.900
DUPLICATE
! Library reaction: Unclassified
HO2+OH=H2O+O2 2.510000e+12 2.000 40.000
DUPLICATE
! Library reaction: Unclassified
HO2+OH=H2O+O2 1.000000e+136 -40.000 34.800
DUPLICATE
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 22. |
FFCM1(-) |
18. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +5.9 | +6.5 | +6.9 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(1.958e+11,'cm^3/(mol*s)'), n=0, Ea=(-1.409,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(1.111e+14,'cm^3/(mol*s)'), n=0, Ea=(11.04,'kcal/mol'), T0=(1,'K'))]) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.1 | +6.8 | +7.3 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]) |
H298 (kcal/mol) = -37.56
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -36.25
|
H298 (kcal/mol) = -38.48
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -37.16
|
| ! Library reaction: FFCM1(-)
HO2(12)+HO2(12)=O2(4)+H2O2(13) 1.958000e+11 0.000 -1.409
DUPLICATE
! Library reaction: FFCM1(-)
HO2(12)+HO2(12)=O2(4)+H2O2(13) 1.111000e+14 0.000 11.040
DUPLICATE
|
! Library reaction: Unclassified
HO2+HO2=H2O2+O2 1.300000e+11 0.000 -1.630
DUPLICATE
! Library reaction: Unclassified
HO2+HO2=H2O2+O2 3.658000e+14 0.000 12.000
DUPLICATE
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 24. |
FFCM1(-) |
14. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -7.9 | +1.9 | +4.9 | +6.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -7.2 | +2.8 | +5.8 | +7.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.187e+12,'s^-1'), n=0.9, Ea=(48.75,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48.75,'kcal/mol'), T0=(1,'K')), alpha=0.58, T3=(30,'K'), T1=(90000,'K'), T2=(90000,'K'), efficiencies={Molecule(smiles="O"): 6.63, Molecule(smiles="[He]"): 0.65, Molecule(smiles="[H][H]"): 3.27, Molecule(smiles="[Ar]"): 0.85, Molecule(smiles="[C-]#[O+]"): 2.8, Molecule(smiles="OO"): 6.61, Molecule(smiles="O=C=O"): 1.6, Molecule(smiles="C=O"): 2.33, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="N#N"): 1.33, Molecule(smiles="[O][O]"): 1.2}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.9 | +5.0 | +4.5 | +4.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.5 | +5.8 | +5.4 | +5.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.11e+14,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.01e+17,'cm^6/(mol^2*s)'), n=-0.584, Ea=(-2293,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = 49.82
S298 (cal/mol*K) = 32.14
G298 (kcal/mol) = 40.25
|
H298 (kcal/mol) = -50.42
S298 (cal/mol*K) = -31.76
G298 (kcal/mol) = -40.96
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H2O2(13), OH(7); H2O2(13), OH(7);
H2O2(13)(+M)=OH(7)+OH(7)(+M) 2.187e+12 0.900 48.750
Ar(10)/0.85/ N2/1.33/ H2O(9)/6.63/ CH4(3)/2.00/ O2(4)/1.20/ He(11)/0.65/ H2(8)/3.27/ CO(14)/2.80/ H2O2(13)/6.61/ CO2(15)/1.60/ CH2O(21)/2.33/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 2.490e+24 -2.300 48.750 /
TROE/ 5.800e-01 30 9e+04 9e+04 /
|
! Library reaction: Unclassified
OH+OH(+M)=H2O2(+M) 1.110e+14 -0.370 0.000
H2O(9)/6.00/ CO2(15)/3.60/ H2(8)/2.00/ CO(14)/1.75/ Ar(10)/0.70/
LOW/ 2.010e+17 -0.584 -2.293 /
TROE/ 7.346e-01 94 1.76e+03 5.18e+03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 25. |
FFCM1(-) |
26. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(2.045e+13,'cm^3/(mol*s)'), n=0, Ea=(3.97,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.5 | +6.8 | +6.9 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -68.94
S298 (cal/mol*K) = 5.84
G298 (kcal/mol) = -70.68
|
H298 (kcal/mol) = -68.45
S298 (cal/mol*K) = 5.57
G298 (kcal/mol) = -70.11
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H2O2(13), H2O(9); H(5), OH(7);
H(5)+H2O2(13)=OH(7)+H2O(9) 2.045000e+13 0.000 3.970
|
! Library reaction: Unclassified
H+H2O2=H2O+OH 2.410000e+13 0.000 3.970
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 26. |
FFCM1(-) |
25. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +6.0 | +6.6 | +6.9 |
|---|
Arrhenius(A=(5.856e+13,'cm^3/(mol*s)'), n=0, Ea=(7.95,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.6 | +6.4 | +6.8 |
|---|
Arrhenius(A=(6.05e+06,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -17.27
S298 (cal/mol*K) = 2.64
G298 (kcal/mol) = -18.06
|
H298 (kcal/mol) = -16.63
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = -17.38
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H2O2(13), HO2(12); H(5), H2(8);
H(5)+H2O2(13)=HO2(12)+H2(8) 5.856000e+13 0.000 7.950
|
! Library reaction: Unclassified
H+H2O2=H2+HO2 6.050000e+06 2.000 5.200
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 27. |
FFCM1(-) |
27. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.1 | +6.7 | +7.1 |
|---|
Arrhenius(A=(8.513e+06,'cm^3/(mol*s)'), n=2, Ea=(3.97,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.1 | +6.8 | +7.2 |
|---|
Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -15.87
S298 (cal/mol*K) = 4.30
G298 (kcal/mol) = -17.15
|
H298 (kcal/mol) = -15.11
S298 (cal/mol*K) = 4.12
G298 (kcal/mol) = -16.33
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H2O2(13), HO2(12); O(6), OH(7);
O(6)+H2O2(13)=OH(7)+HO2(12) 8.513000e+06 2.000 3.970
|
! Library reaction: Unclassified
H2O2+O=HO2+OH 9.630000e+06 2.000 3.970
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 28. |
FFCM1(-) |
28. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.5 | +6.9 | +7.1 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(1.565e+12,'cm^3/(mol*s)'), n=0, Ea=(0.318,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(7.34e+13,'cm^3/(mol*s)'), n=0, Ea=(7.27,'kcal/mol'), T0=(1,'K'))]) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.5 | +7.7 | +8.2 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+41,'cm^3/(mol*s)'), n=-7, Ea=(37600,'cal/mol'), T0=(1,'K'))]) |
H298 (kcal/mol) = -31.83
S298 (cal/mol*K) = -0.04
G298 (kcal/mol) = -31.82
|
H298 (kcal/mol) = -31.29
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -31.27
|
| ! Library reaction: FFCM1(-)
OH(7)+H2O2(13)=HO2(12)+H2O(9) 1.565000e+12 0.000 0.318
DUPLICATE
! Library reaction: FFCM1(-)
OH(7)+H2O2(13)=HO2(12)+H2O(9) 7.340000e+13 0.000 7.270
DUPLICATE
|
! Library reaction: Unclassified
H2O2+OH=H2O+HO2 2.000000e+12 0.000 0.427
DUPLICATE
! Library reaction: Unclassified
H2O2+OH=H2O+HO2 2.670000e+41 -7.000 37.600
DUPLICATE
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 30. |
FFCM1(-) |
30. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.4 | +2.7 | +2.6 | +2.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.4 | +3.7 | +3.6 | +3.4 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(1.88e+11,'cm^3/(mol*s)'), n=0, Ea=(2.43,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+21,'cm^6/(mol^2*s)'), n=-2.1, Ea=(5.5,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 12.0, Molecule(smiles="[He]"): 2.5, Molecule(smiles="[Ar]"): 0.87, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.1 | +3.4 | +3.3 | +3.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.1 | +3.6 | +3.7 | +3.7 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 12.0}) |
H298 (kcal/mol) = -127.37
S298 (cal/mol*K) = -34.63
G298 (kcal/mol) = -117.05
|
H298 (kcal/mol) = -127.19
S298 (cal/mol*K) = -34.64
G298 (kcal/mol) = -116.87
|
| ! Library reaction: FFCM1(-)
! Flux pairs: O(6), CO2(15); CO(14), CO2(15);
O(6)+CO(14)(+M)=CO2(15)(+M) 1.880e+11 0.000 2.430
Ar(10)/0.87/ H2O(9)/12.00/ CH4(3)/2.00/ He(11)/2.50/ CO(14)/1.90/ CO2(15)/3.80/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 1.400e+21 -2.100 5.500 /
|
! Library reaction: Unclassified
CO+O(+M)=CO2(+M) 1.362e+10 0.000 2.384
H2O(9)/12.00/ CO2(15)/3.60/ H2(8)/2.00/ CO(14)/1.75/ Ar(10)/0.70/
LOW/ 1.173e+24 -2.790 4.191 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 31. |
FFCM1(-) |
33. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.7 | -4.2 | -0.8 | +1.0 |
|---|
Arrhenius(A=(1.533e+12,'cm^3/(mol*s)'), n=0, Ea=(47.7,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.8 | -4.4 | -0.9 | +0.8 |
|---|
Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.23
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -6.24
|
H298 (kcal/mol) = -8.08
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -6.09
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CO(14), CO2(15); O2(4), O(6);
O2(4)+CO(14)=O(6)+CO2(15) 1.533000e+12 0.000 47.700
|
! Library reaction: Unclassified
CO+O2=CO2+O 1.119000e+12 0.000 47.700
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 32. |
FFCM1(-) |
31. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +5.2 | +5.4 | +5.6 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(61870,'cm^3/(mol*s)'), n=2.053, Ea=(-0.356,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(5.017e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(0.332,'kcal/mol'), T0=(1,'K'))]) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.2 | +5.4 | +5.6 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(58720,'cm^3/(mol*s)'), n=2.053, Ea=(-355.67,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.83,'cal/mol'), T0=(1,'K'))]) |
H298 (kcal/mol) = -24.56
S298 (cal/mol*K) = -12.68
G298 (kcal/mol) = -20.78
|
H298 (kcal/mol) = -24.50
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = -20.74
|
| ! Library reaction: FFCM1(-)
OH(7)+CO(14)=H(5)+CO2(15) 6.187000e+04 2.053 -0.356
DUPLICATE
! Library reaction: FFCM1(-)
OH(7)+CO(14)=H(5)+CO2(15) 5.017000e+12 -0.664 0.332
DUPLICATE
|
! Library reaction: Unclassified
CO+OH=CO2+H 5.872000e+04 2.053 -0.356
DUPLICATE
! Library reaction: Unclassified
CO+OH=CO2+H 5.757000e+12 -0.664 0.332
DUPLICATE
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 34. |
FFCM1(-) |
34. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.8 | +1.8 | +3.5 | +4.4 |
|---|
Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17.944,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.8 | +1.8 | +3.5 | +4.4 |
|---|
Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17942.6,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -61.67
S298 (cal/mol*K) = -6.79
G298 (kcal/mol) = -59.65
|
H298 (kcal/mol) = -61.66
S298 (cal/mol*K) = -6.99
G298 (kcal/mol) = -59.58
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CO(14), CO2(15); HO2(12), OH(7);
HO2(12)+CO(14)=OH(7)+CO2(15) 1.570000e+05 2.180 17.944
|
! Library reaction: Unclassified
CO+HO2=CO2+OH 1.570000e+05 2.180 17.943
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 35. |
FFCM1(-) |
39. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.1 | +5.3 | +6.2 | +6.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.1 | +6.3 | +7.2 | +7.6 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(4.8e+17,'cm^3/(mol*s)'), n=-1.2, Ea=(17.734,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 15.31, Molecule(smiles="[He]"): 1.31, Molecule(smiles="[H][H]"): 1.31, Molecule(smiles="[Ar]"): 1.4, Molecule(smiles="[C-]#[O+]"): 2.4, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 3.29, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.6, Molecule(smiles="N#N"): 1.31, Molecule(smiles="[O][O]"): 1.32}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.8 | +5.9 | +6.8 | +7.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.8 | +6.9 | +7.8 | +8.2 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(3.74e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 0.0}) |
H298 (kcal/mol) = 15.61
S298 (cal/mol*K) = 21.04
G298 (kcal/mol) = 9.34
|
H298 (kcal/mol) = 15.65
S298 (cal/mol*K) = 21.04
G298 (kcal/mol) = 9.38
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HCO(16), H(5); HCO(16), CO(14);
HCO(16)+M=H(5)+CO(14)+M 4.800e+17 -1.200 17.734
Ar(10)/1.40/ N2/1.31/ H2O(9)/15.31/ CH4(3)/2.60/ O2(4)/1.32/ He(11)/1.31/ H2(8)/1.31/ CO(14)/2.40/ CO2(15)/2.00/ CH2O(21)/3.29/ C2H6(32)/3.00/ CH3OH(27)/3.00/
|
! Library reaction: Unclassified
HCO+M=CO+H+M 3.740e+17 -1.000 17.000
H2O(9)/0.00/ CO2(15)/3.60/ H2(8)/2.00/ CO(14)/1.75/
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 36. |
FFCM1(-) |
35. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8.482e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8.592e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -88.59
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -87.83
|
H298 (kcal/mol) = -88.56
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -87.79
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HCO(16), CO(14); H(5), H2(8);
H(5)+HCO(16)=H2(8)+CO(14) 8.482000e+13 0.000 0.000
|
! Library reaction: Unclassified
H+HCO=CO+H2 8.592000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 37. |
FFCM1(-) |
36. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -87.19
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -86.92
|
H298 (kcal/mol) = -87.04
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -86.75
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HCO(16), CO(14); O(6), OH(7);
O(6)+HCO(16)=OH(7)+CO(14) 3.010000e+13 0.000 0.000
|
! Library reaction: Unclassified
HCO+O=CO+OH 3.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 38. |
FFCM1(-) |
37. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.001e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -111.75
S298 (cal/mol*K) = -13.59
G298 (kcal/mol) = -107.70
|
H298 (kcal/mol) = -111.54
S298 (cal/mol*K) = -13.60
G298 (kcal/mol) = -107.49
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HCO(16), CO2(15); O(6), H(5);
O(6)+HCO(16)=H(5)+CO2(15) 3.001000e+13 0.000 0.000
|
! Library reaction: Unclassified
HCO+O=CO2+H 3.000000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 39. |
FFCM1(-) |
38. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.1 | +8.1 | +8.1 | +8.1 |
|---|
Arrhenius(A=(1.199e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -103.15
S298 (cal/mol*K) = -5.25
G298 (kcal/mol) = -101.58
|
H298 (kcal/mol) = -103.23
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -101.69
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HCO(16), CO(14); OH(7), H2O(9);
OH(7)+HCO(16)=H2O(9)+CO(14) 1.199000e+14 0.000 0.000
|
! Library reaction: Unclassified
HCO+OH=CO+H2O 3.020000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 40. |
FFCM1(-) |
41. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.6 | +6.6 | +6.7 |
|---|
Arrhenius(A=(7.562e+10,'cm^3/(mol*s)'), n=0.521, Ea=(-0.521,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.0 | +7.1 | +7.1 |
|---|
Arrhenius(A=(2.408e+10,'cm^3/(mol*s)'), n=0.807, Ea=(-727,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -33.75
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -33.52
|
H298 (kcal/mol) = -33.46
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = -33.26
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HCO(16), CO(14); O2(4), HO2(12);
O2(4)+HCO(16)=HO2(12)+CO(14) 7.562000e+10 0.521 -0.521
|
! Library reaction: Unclassified
HCO+O2=CO+HO2 2.408000e+10 0.807 -0.727
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 44. |
FFCM1(-) |
46. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -176.10
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -173.84
|
H298 (kcal/mol) = -176.64
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -174.38
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH(18), CO(14); O(6), H(5);
O(6)+CH(18)=H(5)+CO(14) 5.700000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH+O=CO+H 5.700000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 45. |
FFCM1(-) |
47. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -88.91
S298 (cal/mol*K) = -6.67
G298 (kcal/mol) = -86.92
|
H298 (kcal/mol) = -89.60
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -87.63
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH(18), HCO(16); OH(7), H(5);
OH(7)+CH(18)=H(5)+HCO(16) 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH+OH=H+HCO 3.000000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 46. |
FFCM1(-) |
48. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +7.5 | +7.7 | +7.8 |
|---|
Arrhenius(A=(1.612e+14,'cm^3/(mol*s)'), n=0, Ea=(3.32,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +7.0 | +7.5 | +7.8 |
|---|
Arrhenius(A=(1.107e+08,'cm^3/(mol*s)'), n=1.79, Ea=(1670,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 3.35
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = 3.59
|
H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = 3.43
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH(18), CH2(T)(19); H2(8), H(5);
H2(8)+CH(18)=H(5)+CH2(T)(19) 1.612000e+14 0.000 3.320
|
! Library reaction: Unclassified
CH+H2=CH2+H 1.107000e+08 1.790 1.670
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 48. |
FFCM1(-) |
49. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.7 | +6.7 | +6.6 |
|---|
Arrhenius(A=(3.43e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.884,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +6.9 | +6.9 | +6.8 |
|---|
Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -58.57
S298 (cal/mol*K) = -9.15
G298 (kcal/mol) = -55.85
|
H298 (kcal/mol) = -58.82
S298 (cal/mol*K) = -9.17
G298 (kcal/mol) = -56.08
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH(18), CH2O(21); H2O(9), H(5);
H2O(9)+CH(18)=H(5)+CH2O(21) 3.430000e+12 0.000 -0.884
|
! Library reaction: Unclassified
CH+H2O=CH2O+H 5.710000e+12 0.000 -0.755
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 49. |
FFCM1(-) |
50. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.3 | +6.6 | +6.9 |
|---|
Arrhenius(A=(1.84e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -72.58
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = -72.38
|
H298 (kcal/mol) = -73.17
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = -72.98
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH(18), HCO(16); O2(4), O(6);
O2(4)+CH(18)=O(6)+HCO(16) 1.840000e+08 1.430 1.200
|
! Library reaction: Unclassified
CH+O2=HCO+O 3.300000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 53. |
FFCM1(-) |
51. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.8 | +5.9 | +5.4 | +4.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +6.7 | +6.2 | +5.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.02e+15,'cm^3/(mol*s)'), n=-0.4, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.26e+24,'cm^6/(mol^2*s)'), n=-2.5, Ea=(0,'kcal/mol'), T0=(1,'K')), alpha=0.4, T3=(30,'K'), T1=(90000,'K'), T2=(90000,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.6 | +5.7 | +5.0 | +4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.2 | +6.5 | +5.8 | +5.4 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -73.59
S298 (cal/mol*K) = -31.97
G298 (kcal/mol) = -64.06
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CO(14), HCCO(22); CH(18), HCCO(22);
CO(14)+CH(18)(+M)=HCCO(22)(+M) 1.020e+15 -0.400 0.000
Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 3.260e+24 -2.500 0.000 /
TROE/ 4.000e-01 30 9e+04 9e+04 /
|
! Library reaction: Unclassified
CH+CO(+M)=HCCO(+M) 5.000e+13 0.000 0.000
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 2.690e+28 -3.740 1.936 /
TROE/ 5.757e-01 237 1.65e+03 5.07e+03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 54. |
FFCM1(-) |
52. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.5 | +6.7 | +6.9 |
|---|
Arrhenius(A=(6.38e+07,'cm^3/(mol*s)'), n=1.51, Ea=(-0.715,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.4 | +6.4 | +6.5 |
|---|
Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(690,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -64.35
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = -66.14
|
H298 (kcal/mol) = -65.09
S298 (cal/mol*K) = 6.02
G298 (kcal/mol) = -66.89
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CO2(15), HCO(16); CH(18), CO(14);
CO2(15)+CH(18)=CO(14)+HCO(16) 6.380000e+07 1.510 -0.715
|
! Library reaction: Unclassified
CH+CO2=CO+HCO 3.400000e+12 0.000 0.690
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 55. |
FFCM1(-) |
54. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.5 | +6.2 | +5.7 | +5.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +7.0 | +6.6 | +6.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.13e+13,'cm^3/(mol*s)'), n=0.32, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.39e+34,'cm^6/(mol^2*s)'), n=-5.04, Ea=(7.4,'kcal/mol'), T0=(1,'K')), alpha=0.405, T3=(258,'K'), T1=(2810,'K'), T2=(9910,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.5 | +6.7 | +6.0 | +5.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.9 | +7.3 | +6.8 | +6.4 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -110.50
S298 (cal/mol*K) = -27.62
G298 (kcal/mol) = -102.27
|
H298 (kcal/mol) = -110.76
S298 (cal/mol*K) = -27.51
G298 (kcal/mol) = -102.56
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H(5), CH3(20); CH2(T)(19), CH3(20);
H(5)+CH2(T)(19)(+M)=CH3(20)(+M) 2.130e+13 0.320 0.000
Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 1.390e+34 -5.040 7.400 /
TROE/ 4.050e-01 258 2.81e+03 9.91e+03 /
|
! Library reaction: Unclassified
CH2+H(+M)=CH3(+M) 2.500e+16 -0.800 0.000
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 3.200e+27 -3.140 1.230 /
TROE/ 6.800e-01 78 2e+03 5.59e+03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 57. |
FFCM1(-) |
56. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(2.899e+13,'cm^3/(mol*s)'), n=0.12, Ea=(-0.162,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -76.48
S298 (cal/mol*K) = -11.01
G298 (kcal/mol) = -73.20
|
H298 (kcal/mol) = -76.59
S298 (cal/mol*K) = -10.67
G298 (kcal/mol) = -73.41
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2(T)(19), CH2O(21); OH(7), H(5);
OH(7)+CH2(T)(19)=H(5)+CH2O(21) 2.899000e+13 0.120 -0.162
|
! Library reaction: Unclassified
CH2+OH=CH2O+H 2.000000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 58. |
FFCM1(-) |
57. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.5 | +5.4 | +5.9 |
|---|
Arrhenius(A=(863000,'cm^3/(mol*s)'), n=2.02, Ea=(6.776,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +6.4 | +7.0 | +7.3 |
|---|
Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -17.90
S298 (cal/mol*K) = -1.87
G298 (kcal/mol) = -17.35
|
H298 (kcal/mol) = -17.77
S298 (cal/mol*K) = -1.50
G298 (kcal/mol) = -17.33
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2(T)(19), CH(18); OH(7), H2O(9);
OH(7)+CH2(T)(19)=H2O(9)+CH(18) 8.630000e+05 2.020 6.776
|
! Library reaction: Unclassified
CH2+OH=CH+H2O 1.130000e+07 2.000 3.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 59. |
FFCM1(-) |
61. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -113.59
S298 (cal/mol*K) = -5.13
G298 (kcal/mol) = -112.06
|
H298 (kcal/mol) = -113.75
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = -112.25
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2(T)(19), CH2O(21); HO2(12), OH(7);
HO2(12)+CH2(T)(19)=OH(7)+CH2O(21) 2.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2+HO2=CH2O+OH 2.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 60. |
FFCM1(-) |
58. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.5 | +5.4 | +5.9 |
|---|
Arrhenius(A=(1.265e+06,'cm^3/(mol*s)'), n=2, Ea=(7.23,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.9 | +4.1 | +5.0 | +5.5 |
|---|
Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -6.29
S298 (cal/mol*K) = -4.01
G298 (kcal/mol) = -5.10
|
H298 (kcal/mol) = -6.56
S298 (cal/mol*K) = -3.91
G298 (kcal/mol) = -5.39
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2(T)(19), CH3(20); H2(8), H(5);
H2(8)+CH2(T)(19)=H(5)+CH3(20) 1.265000e+06 2.000 7.230
|
! Library reaction: Unclassified
CH2+H2=CH3+H 5.000000e+05 2.000 7.230
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 62. |
FFCM1(-) |
60. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.2 |
|---|
Arrhenius(A=(1.844e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.1 | +6.2 | +6.3 |
|---|
Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -83.48
S298 (cal/mol*K) = 10.17
G298 (kcal/mol) = -86.51
|
H298 (kcal/mol) = -83.62
S298 (cal/mol*K) = 10.43
G298 (kcal/mol) = -86.72
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2(T)(19), CO2(15); O2(4), H(5); O2(4), H(5);
O2(4)+CH2(T)(19)=H(5)+H(5)+CO2(15) 1.844000e+12 0.000 1.000
|
! Library reaction: Unclassified
CH2+O2=CO2+H+H 2.640000e+12 0.000 1.500
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 67. |
FFCM1(-) |
64. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -129.13
S298 (cal/mol*K) = -15.13
G298 (kcal/mol) = -124.62
|
H298 (kcal/mol) = -129.89
S298 (cal/mol*K) = -14.78
G298 (kcal/mol) = -125.49
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2(T)(19), C2H2(24); CH(18), H(5);
CH(18)+CH2(T)(19)=H(5)+C2H2(24) 4.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH+CH2=C2H2+H 4.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 70. |
FFCM1(-) |
66. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0.471,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.0 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2(S)(26), CH2(T)(19); N2, N2;
N2+CH2(S)(26)=N2+CH2(T)(19) 1.200000e+13 0.000 0.471
|
! Library reaction: Unclassified
CH2*+N2=CH2+N2 1.500000e+13 0.000 0.600
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 71. |
FFCM1(-) |
67. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.8 | +6.9 | +6.9 |
|---|
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0.6,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.8 | +6.9 | +6.9 |
|---|
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2(S)(26), CH2(T)(19); Ar(10), Ar(10);
Ar(10)+CH2(S)(26)=Ar(10)+CH2(T)(19) 9.000000e+12 0.000 0.600
|
! Library reaction: Unclassified
AR+CH2*=AR+CH2 9.000000e+12 0.000 0.600
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 73. |
FFCM1(-) |
68. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -12.33
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = -13.00
|
H298 (kcal/mol) = -12.08
S298 (cal/mol*K) = 2.34
G298 (kcal/mol) = -12.78
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2(S)(26), CH(18); H(5), H2(8);
H(5)+CH2(S)(26)=H2(8)+CH(18) 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2*+H=CH+H2 3.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 75. |
FFCM1(-) |
71. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -85.46
S298 (cal/mol*K) = -9.58
G298 (kcal/mol) = -82.61
|
H298 (kcal/mol) = -85.57
S298 (cal/mol*K) = -9.43
G298 (kcal/mol) = -82.76
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2(S)(26), CH2O(21); OH(7), H(5);
OH(7)+CH2(S)(26)=H(5)+CH2O(21) 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2*+OH=CH2O+H 3.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 76. |
FFCM1(-) |
72. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8.291e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = -2.58
G298 (kcal/mol) = -14.51
|
H298 (kcal/mol) = -15.53
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = -14.74
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2(S)(26), CH3(20); H2(8), H(5);
H2(8)+CH2(S)(26)=H(5)+CH3(20) 8.291000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2*+H2=CH3+H 7.000000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 78. |
FFCM1(-) |
75. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +6.9 | +6.3 | +5.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.0 | +6.8 | +6.4 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.94e+12,'cm^3/(mol*s)'), n=0.053, Ea=(-1.897,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.68e+41,'cm^6/(mol^2*s)'), n=-7.192, Ea=(5.777,'kcal/mol'), T0=(1,'K')), alpha=0.992, T3=(943,'K'), T1=(47300,'K'), T2=(47100,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.0 | +6.4 | +5.7 | +5.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.2 | +6.8 | +6.3 | +5.8 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.1507, T3=(134,'K'), T1=(2383,'K'), T2=(7265,'K'), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -92.98
S298 (cal/mol*K) = -33.10
G298 (kcal/mol) = -83.12
|
H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -83.13
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H2O(9), CH3OH(27); CH2(S)(26), CH3OH(27);
H2O(9)+CH2(S)(26)(+M)=CH3OH(27)(+M) 2.940e+12 0.053 -1.897
H2O(9)/6.00/ CH4(3)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 1.680e+41 -7.192 5.777 /
TROE/ 9.920e-01 943 4.73e+04 4.71e+04 /
|
! Library reaction: Unclassified
CH2*+H2O(+M)=CH3OH(+M) 2.000e+13 0.000 0.000
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 2.700e+38 -6.300 3.100 /
TROE/ 1.507e-01 134 2.38e+03 7.26e+03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 79. |
FFCM1(-) |
76. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.3 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.51e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.431,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
|
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = -9.35
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2(S)(26), CH2(T)(19); H2O(9), H2O(9);
H2O(9)+CH2(S)(26)=H2O(9)+CH2(T)(19) 1.510000e+13 0.000 -0.431
|
! Library reaction: Unclassified
CH2*+H2O=CH2+H2O 3.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 82. |
FFCM1(-) |
77. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
|
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = -9.35
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CO(14), CO(14); CH2(S)(26), CH2(T)(19);
CO(14)+CH2(S)(26)=CO(14)+CH2(T)(19) 9.000000e+12 0.000 0.000
|
! Library reaction: Unclassified
CH2*+CO=CH2+CO 9.000000e+12 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 83. |
FFCM1(-) |
78. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
|
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = -9.35
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CO2(15), CO2(15); CH2(S)(26), CH2(T)(19);
CO2(15)+CH2(S)(26)=CO2(15)+CH2(T)(19) 1.330000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2*+CO2=CH2+CO2 7.000000e+12 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 84. |
FFCM1(-) |
79. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -60.90
S298 (cal/mol*K) = 3.11
G298 (kcal/mol) = -61.82
|
H298 (kcal/mol) = -61.06
S298 (cal/mol*K) = 3.21
G298 (kcal/mol) = -62.02
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CO2(15), CH2O(21); CH2(S)(26), CO(14);
CO2(15)+CH2(S)(26)=CO(14)+CH2O(21) 6.620000e+12 0.000 0.000
|
! Library reaction: Unclassified
CH2*+CO2=CH2O+CO 1.400000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 85. |
FFCM1(-) |
53. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.3 | +5.7 | +5.0 | +4.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +6.7 | +6.0 | +5.4 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.913e+14,'cm^3/(mol*s)'), n=-0.033, Ea=(-0.142,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.19e+34,'cm^6/(mol^2*s)'), n=-5.533, Ea=(6.128,'kcal/mol'), T0=(1,'K')), alpha=0.782, T3=(271,'K'), T1=(2760,'K'), T2=(6570,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.79, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.84, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.9 | +5.1 | +4.6 | +4.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.7 | +6.1 | +5.6 | +5.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -88.43
S298 (cal/mol*K) = -28.77
G298 (kcal/mol) = -79.85
|
H298 (kcal/mol) = -88.09
S298 (cal/mol*K) = -28.75
G298 (kcal/mol) = -79.52
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H(5), CH2O(21); HCO(16), CH2O(21);
H(5)+HCO(16)(+M)=CH2O(21)(+M) 1.913e+14 -0.033 -0.142
Ar(10)/0.79/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.84/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 4.190e+34 -5.533 6.128 /
TROE/ 7.820e-01 271 2.76e+03 6.57e+03 /
|
! Library reaction: Unclassified
H+HCO(+M)=CH2O(+M) 1.090e+12 0.480 -0.260
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 1.350e+24 -2.570 1.425 /
TROE/ 7.824e-01 271 2.76e+03 6.57e+03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 86. |
FFCM1(-) |
42. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -23.5 | -5.2 | +0.3 | +2.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -22.5 | -4.2 | +1.3 | +3.7 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.7e+13,'s^-1'), n=0, Ea=(71.976,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+38,'cm^3/(mol*s)'), n=-6.1, Ea=(94,'kcal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -29.5 | -12.2 | -6.8 | -4.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -29.2 | -11.7 | -6.1 | -3.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -0.16
S298 (cal/mol*K) = 26.21
G298 (kcal/mol) = -7.97
|
H298 (kcal/mol) = 0.47
S298 (cal/mol*K) = -26.19
G298 (kcal/mol) = 8.27
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2O(21), H2(8); CH2O(21), CO(14);
CH2O(21)(+M)=H2(8)+CO(14)(+M) 3.700e+13 0.000 71.976
Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 4.400e+38 -6.100 94.000 /
TROE/ 9.320e-01 197 1.54e+03 1.03e+04 /
|
! Library reaction: Unclassified
CO+H2(+M)=CH2O(+M) 4.300e+07 1.500 79.600
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 5.070e+27 -3.420 84.350 /
TROE/ 9.320e-01 197 1.54e+03 1.03e+04 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 87. |
FFCM1(-) |
82. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +7.0 | +7.5 | +7.8 |
|---|
Arrhenius(A=(7.149e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2.742,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.8 | +7.2 | +7.5 |
|---|
Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=1.05, Ea=(3275,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -15.78
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = -17.32
|
H298 (kcal/mol) = -16.11
S298 (cal/mol*K) = 5.15
G298 (kcal/mol) = -17.65
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2O(21), HCO(16); H(5), H2(8);
H(5)+CH2O(21)=H2(8)+HCO(16) 7.149000e+07 1.900 2.742
|
! Library reaction: Unclassified
CH2O+H=H2+HCO 2.300000e+10 1.050 3.275
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 88. |
FFCM1(-) |
83. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.7 | +7.0 | +7.2 |
|---|
Arrhenius(A=(4.244e+11,'cm^3/(mol*s)'), n=0.57, Ea=(2.762,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.8 | +7.1 | +7.2 |
|---|
Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -14.38
S298 (cal/mol*K) = 6.82
G298 (kcal/mol) = -16.41
|
H298 (kcal/mol) = -14.59
S298 (cal/mol*K) = 6.74
G298 (kcal/mol) = -16.60
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2O(21), HCO(16); O(6), OH(7);
O(6)+CH2O(21)=OH(7)+HCO(16) 4.244000e+11 0.570 2.762
|
! Library reaction: Unclassified
CH2O+O=HCO+OH 3.900000e+13 0.000 3.540
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 89. |
FFCM1(-) |
84. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +7.0 | +7.3 | +7.4 |
|---|
Arrhenius(A=(8.338e+07,'cm^3/(mol*s)'), n=1.63, Ea=(-1.055,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.5 | +7.6 | +7.8 |
|---|
Arrhenius(A=(6.86e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -30.33
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = -31.07
|
H298 (kcal/mol) = -30.78
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -31.54
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2O(21), HCO(16); OH(7), H2O(9);
OH(7)+CH2O(21)=H2O(9)+HCO(16) 8.338000e+07 1.630 -1.055
|
! Library reaction: Unclassified
CH2O+OH=H2O+HCO 6.860000e+09 1.180 -0.447
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 90. |
FFCM1(-) |
85. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.7 | -1.0 | +2.1 | +3.8 |
|---|
Arrhenius(A=(329700,'cm^3/(mol*s)'), n=2.5, Ea=(36.46,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.5 | -0.7 | +2.2 | +3.6 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 39.06
S298 (cal/mol*K) = 6.94
G298 (kcal/mol) = 36.99
|
H298 (kcal/mol) = 38.99
S298 (cal/mol*K) = 7.06
G298 (kcal/mol) = 36.89
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2O(21), HCO(16); O2(4), HO2(12);
O2(4)+CH2O(21)=HO2(12)+HCO(16) 3.297000e+05 2.500 36.460
|
! Library reaction: Unclassified
CH2O+O2=HCO+HO2 1.000000e+14 0.000 40.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 91. |
FFCM1(-) |
86. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +4.1 | +5.3 | +6.0 |
|---|
Arrhenius(A=(71110,'cm^3/(mol*s)'), n=2.5, Ea=(10.21,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.9 | +5.1 | +5.8 |
|---|
Arrhenius(A=(41100,'cm^3/(mol*s)'), n=2.5, Ea=(10205,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 1.50
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = 0.74
|
H298 (kcal/mol) = 0.51
S298 (cal/mol*K) = 2.63
G298 (kcal/mol) = -0.27
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2O(21), HCO(16); HO2(12), H2O2(13);
HO2(12)+CH2O(21)=H2O2(13)+HCO(16) 7.111000e+04 2.500 10.210
|
! Library reaction: Unclassified
CH2O+HO2=H2O2+HCO 4.110000e+04 2.500 10.205
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 92. |
FFCM1(-) |
87. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.2 | +8.1 | +8.1 | +8.0 |
|---|
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.517,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.2 | +8.1 | +8.1 | +8.0 |
|---|
Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -75.73
S298 (cal/mol*K) = -10.75
G298 (kcal/mol) = -72.53
|
H298 (kcal/mol) = -76.56
S298 (cal/mol*K) = -10.80
G298 (kcal/mol) = -73.35
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2O(21), CH2CO(29); CH(18), H(5);
CH(18)+CH2O(21)=H(5)+CH2CO(29) 9.640000e+13 0.000 -0.517
|
! Library reaction: Unclassified
CH+CH2O=CH2CO+H 9.460000e+13 0.000 -0.515
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 97. |
FFCM1(-) |
88. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.9 | +7.2 | +6.7 | +6.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.1 | +7.7 | +7.4 | +7.0 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.801e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.93e+24,'cm^6/(mol^2*s)'), n=-2.17, Ea=(0,'kcal/mol'), T0=(1,'K')), alpha=0.124, T3=(1800,'K'), T1=(33.1,'K'), T2=(90000,'K'), efficiencies={Molecule(smiles="O"): 3.42, Molecule(smiles="[He]"): 0.42, Molecule(smiles="[Ar]"): 0.36, Molecule(smiles="[C-]#[O+]"): 0.89, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="N#N"): 0.59, Molecule(smiles="[O][O]"): 0.59}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +6.7 | +6.0 | +5.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.6 | +7.2 | +6.7 | +6.3 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.175e+15,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.193e+32,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -105.08
S298 (cal/mol*K) = -29.38
G298 (kcal/mol) = -96.32
|
H298 (kcal/mol) = -105.04
S298 (cal/mol*K) = -29.24
G298 (kcal/mol) = -96.33
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H(5), CH4(3); CH3(20), CH4(3);
H(5)+CH3(20)(+M)=CH4(3)(+M) 1.801e+14 0.000 0.000
Ar(10)/0.36/ N2/0.59/ H2O(9)/3.42/ CH4(3)/2.00/ O2(4)/0.59/ He(11)/0.42/ CO(14)/0.89/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 7.930e+24 -2.170 0.000 /
TROE/ 1.240e-01 1.8e+03 33.1 9e+04 /
|
! Library reaction: Unclassified
CH3+H(+M)=CH4(+M) 3.175e+15 -0.630 0.383
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 6.193e+32 -4.760 2.440 /
TROE/ 7.830e-01 74 2.94e+03 6.96e+03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 98. |
FFCM1(-) |
89. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(5.722e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8.43e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -68.79
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -67.19
|
H298 (kcal/mol) = -68.51
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -66.97
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3(20), CH2O(21); O(6), H(5);
O(6)+CH3(20)=H(5)+CH2O(21) 5.722000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH3+O=CH2O+H 8.430000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 100. |
FFCM1(-) |
90. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.2 | +6.2 | +5.6 | +5.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.5 | +6.8 | +6.2 | +5.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(6.21e+13,'cm^3/(mol*s)'), n=-0.018, Ea=(-0.033,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.24e+36,'cm^6/(mol^2*s)'), n=-6, Ea=(3.226,'kcal/mol'), T0=(1,'K')), alpha=0.1855, T3=(156,'K'), T1=(1680,'K'), T2=(4530,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.5 | +6.8 | +6.2 | +5.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.7 | +7.3 | +6.8 | +6.3 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.2105, T3=(83.5,'K'), T1=(5398,'K'), T2=(8370,'K'), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -92.27
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -82.37
|
H298 (kcal/mol) = -92.11
S298 (cal/mol*K) = -32.96
G298 (kcal/mol) = -82.29
|
| ! Library reaction: FFCM1(-)
! Flux pairs: OH(7), CH3OH(27); CH3(20), CH3OH(27);
OH(7)+CH3(20)(+M)=CH3OH(27)(+M) 6.210e+13 -0.018 -0.033
H2O(9)/6.00/ CH4(3)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 7.240e+36 -6.000 3.226 /
TROE/ 1.855e-01 156 1.68e+03 4.53e+03 /
|
! Library reaction: Unclassified
CH3+OH(+M)=CH3OH(+M) 6.300e+13 0.000 0.000
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 2.700e+38 -6.300 3.100 /
TROE/ 2.105e-01 83.5 5.4e+03 8.37e+03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 101. |
FFCM1(-) |
91. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.5 | +6.2 | +6.7 |
|---|
Arrhenius(A=(44640,'cm^3/(mol*s)'), n=2.57, Ea=(3.998,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +5.4 | +6.0 | +6.4 |
|---|
Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.26
S298 (cal/mol*K) = 1.33
G298 (kcal/mol) = -8.66
|
H298 (kcal/mol) = -8.11
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = -8.50
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3(20), CH2(T)(19); OH(7), H2O(9);
OH(7)+CH3(20)=H2O(9)+CH2(T)(19) 4.464000e+04 2.570 3.998
|
! Library reaction: Unclassified
CH3+OH=CH2+H2O 5.600000e+07 1.600 5.420
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 102. |
FFCM1(-) |
92. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.0 | +6.9 | +6.8 |
|---|
Arrhenius(A=(7.81e+15,'cm^3/(mol*s)'), n=-0.91, Ea=(0.546,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.1 | +8.1 | +8.1 | +8.1 |
|---|
Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.72
S298 (cal/mol*K) = -0.11
G298 (kcal/mol) = 0.75
|
H298 (kcal/mol) = 0.87
S298 (cal/mol*K) = 0.08
G298 (kcal/mol) = 0.84
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3(20), CH2(S)(26); OH(7), H2O(9);
OH(7)+CH3(20)=H2O(9)+CH2(S)(26) 7.810000e+15 -0.910 0.546
|
! Library reaction: Unclassified
CH3+OH=CH2*+H2O 1.250000e+14 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 104. |
FFCM1(-) |
95. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.4 | +6.6 | +6.8 |
|---|
Arrhenius(A=(126900,'cm^3/(mol*s)'), n=2.228, Ea=(-3.022,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -55.71
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -53.46
|
H298 (kcal/mol) = -55.94
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -53.69
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3(20), CH4(3); HO2(12), O2(4);
HO2(12)+CH3(20)=O2(4)+CH4(3) 1.269000e+05 2.228 -3.022
|
! Library reaction: Unclassified
CH3+HO2=CH4+O2 1.000000e+12 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 105. |
FFCM1(-) |
96. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.1 | +7.0 | +7.0 |
|---|
Arrhenius(A=(8.821e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.59,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.411e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -24.15
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = -23.36
|
H298 (kcal/mol) = -24.12
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = -23.75
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3(20), CH3O(28); HO2(12), OH(7);
HO2(12)+CH3(20)=OH(7)+CH3O(28) 8.821000e+12 0.000 -0.590
|
! Library reaction: Unclassified
CH3+HO2=CH3O+OH 2.411000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 106. |
FFCM1(-) |
93. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.5 | +0.7 | +2.8 | +3.8 |
|---|
Arrhenius(A=(8.104e+12,'cm^3/(mol*s)'), n=0, Ea=(28.297,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.1 | +1.2 | +3.3 | +4.3 |
|---|
Arrhenius(A=(3.083e+13,'cm^3/(mol*s)'), n=0, Ea=(28800,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 29.29
S298 (cal/mol*K) = -2.55
G298 (kcal/mol) = 30.05
|
H298 (kcal/mol) = 29.46
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = 29.74
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3(20), CH3O(28); O2(4), O(6);
O2(4)+CH3(20)=O(6)+CH3O(28) 8.104000e+12 0.000 28.297
|
! Library reaction: Unclassified
CH3+O2=CH3O+O 3.083000e+13 0.000 28.800
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 107. |
FFCM1(-) |
94. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.6 | +2.4 | +3.7 | +4.4 |
|---|
Arrhenius(A=(99.77,'cm^3/(mol*s)'), n=2.86, Ea=(9.768,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.6 | +2.6 | +3.3 | +3.6 |
|---|
Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = 0.66
G298 (kcal/mol) = -52.65
|
H298 (kcal/mol) = -52.09
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = -52.32
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3(20), CH2O(21); O2(4), OH(7);
O2(4)+CH3(20)=OH(7)+CH2O(21) 9.977000e+01 2.860 9.768
|
! Library reaction: Unclassified
CH3+O2=CH2O+OH 3.600000e+10 0.000 8.940
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 109. |
FFCM1(-) |
99. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.062e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -54.22
S298 (cal/mol*K) = -6.88
G298 (kcal/mol) = -52.17
|
H298 (kcal/mol) = -54.13
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -52.11
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3(20), C2H3(30); CH(18), H(5);
CH(18)+CH3(20)=H(5)+C2H3(30) 3.062000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH+CH3=C2H3+H 3.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 110. |
FFCM1(-) |
102. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.824e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -64.14
S298 (cal/mol*K) = -13.40
G298 (kcal/mol) = -60.15
|
H298 (kcal/mol) = -64.23
S298 (cal/mol*K) = -13.00
G298 (kcal/mol) = -60.36
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3(20), C2H4(31); CH2(T)(19), H(5);
CH2(T)(19)+CH3(20)=H(5)+C2H4(31) 9.824000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2+CH3=C2H4+H 4.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 111. |
FFCM1(-) |
103. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.3 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.497,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.2 | +7.2 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -73.12
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -69.56
|
H298 (kcal/mol) = -73.21
S298 (cal/mol*K) = -11.76
G298 (kcal/mol) = -69.70
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3(20), C2H4(31); CH2(S)(26), H(5);
CH2(S)(26)+CH3(20)=H(5)+C2H4(31) 1.400000e+13 0.000 -0.497
|
! Library reaction: Unclassified
CH2*+CH3=C2H4+H 1.200000e+13 0.000 -0.570
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 112. |
FFCM1(-) |
104. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.3 | +7.0 | +6.2 | +5.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.1 | +6.7 | +6.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.844e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(0.62,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.77e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6.22,'kcal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1040,'K'), T2=(4970,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.69, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 1.99, Molecule(smiles="[O][O]"): 1.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.7 | +7.3 | +6.6 | +5.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.7 | +7.5 | +7.0 | +6.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(4.24e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(620,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.54e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6220,'cal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1038,'K'), T2=(4970,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -90.35
S298 (cal/mol*K) = -38.14
G298 (kcal/mol) = -78.99
|
H298 (kcal/mol) = -90.26
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = -78.95
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3(20), C2H6(32); CH3(20), C2H6(32);
CH3(20)+CH3(20)(+M)=C2H6(32)(+M) 1.844e+16 -0.970 0.620
Ar(10)/0.69/ H2O(9)/6.00/ CH4(3)/1.99/ O2(4)/1.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 1.770e+50 -9.670 6.220 /
TROE/ 5.325e-01 151 1.04e+03 4.97e+03 /
|
! Library reaction: Unclassified
CH3+CH3(+M)=C2H6(+M) 4.240e+16 -0.970 0.620
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 3.540e+50 -9.670 6.220 /
TROE/ 5.325e-01 151 1.04e+03 4.97e+03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 113. |
FFCM1(-) |
105. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +4.9 | +5.7 | +6.1 |
|---|
Arrhenius(A=(7.621e+12,'cm^3/(mol*s)'), n=0.1, Ea=(10.6,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +5.1 | +5.9 | +6.3 |
|---|
Arrhenius(A=(1.408e+13,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 10.71
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = 12.60
|
H298 (kcal/mol) = 10.24
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = 12.11
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3(20), C2H5(33); CH3(20), H(5);
CH3(20)+CH3(20)=H(5)+C2H5(33) 7.621000e+12 0.100 10.600
|
! Library reaction: Unclassified
CH3+CH3=C2H5+H 1.408000e+13 0.100 10.600
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 114. |
FFCM1(-) |
100. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5.3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(8.48e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -89.47
S298 (cal/mol*K) = -8.34
G298 (kcal/mol) = -86.98
|
H298 (kcal/mol) = -89.39
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = -86.95
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HCO(16), CO(14); CH3(20), CH4(3);
HCO(16)+CH3(20)=CO(14)+CH4(3) 5.300000e+12 0.000 0.000
|
! Library reaction: Unclassified
CH3+HCO=CH4+CO 8.480000e+12 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 115. |
FFCM1(-) |
101. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.6 | +5.6 | +6.1 |
|---|
Arrhenius(A=(32.13,'cm^3/(mol*s)'), n=3.36, Ea=(4.31,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +4.7 | +5.6 | +6.2 |
|---|
Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -16.65
S298 (cal/mol*K) = -0.61
G298 (kcal/mol) = -16.47
|
H298 (kcal/mol) = -16.95
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = -16.80
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2O(21), HCO(16); CH3(20), CH4(3);
CH2O(21)+CH3(20)=HCO(16)+CH4(3) 3.213000e+01 3.360 4.310
|
! Library reaction: Unclassified
CH2O+CH3=CH4+HCO 3.320000e+03 2.810 5.860
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 116. |
FFCM1(-) |
81. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.8 | +6.0 | +7.2 | +7.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.3 | +6.8 | +8.1 | +8.7 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.13e+10,'s^-1'), n=1.21, Ea=(24.075,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.02e+16,'cm^3/(mol*s)'), n=-0.547, Ea=(18.024,'kcal/mol'), T0=(1,'K')), alpha=0.341, T3=(28,'K'), T1=(1000,'K'), T2=(2340,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.67, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[Ar]"): 0.85, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.2 | +3.7 | +3.1 | +2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.0 | +4.7 | +4.1 | +3.6 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = 21.06
S298 (cal/mol*K) = 25.16
G298 (kcal/mol) = 13.56
|
H298 (kcal/mol) = -21.13
S298 (cal/mol*K) = -23.71
G298 (kcal/mol) = -14.07
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3O(28), H(5); CH3O(28), CH2O(21);
CH3O(28)(+M)=H(5)+CH2O(21)(+M) 1.130e+10 1.210 24.075
Ar(10)/0.85/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.67/ H2(8)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ CH3OH(27)/3.00/
LOW/ 6.020e+16 -0.547 18.024 /
TROE/ 3.410e-01 28 1e+03 2.34e+03 /
|
! Library reaction: Unclassified
CH2O+H(+M)=CH3O(+M) 5.400e+11 0.454 2.600
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 2.200e+30 -4.800 5.560 /
TROE/ 7.580e-01 94 1.56e+03 4.2e+03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 117. |
FFCM1(-) |
108. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.2 | +5.8 | +5.0 | +4.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.0 | +6.7 | +5.9 | +5.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.44e+11,'cm^3/(mol*s)'), n=0.76, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+40,'cm^6/(mol^2*s)'), n=-7.38, Ea=(9.177,'kcal/mol'), T0=(1,'K')), alpha=0.684, T3=(37000,'K'), T1=(41500,'K'), T2=(3980,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.1 | +5.3 | +4.6 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.0 | +6.3 | +5.6 | +5.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.6e+28,'cm^6/(mol^2*s)'), n=-4, Ea=(3025,'cal/mol'), T0=(1,'K')), alpha=0.8902, T3=(144,'K'), T1=(2838,'K'), T2=(45569,'K'), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -105.23
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = -97.88
|
H298 (kcal/mol) = -105.15
S298 (cal/mol*K) = -26.09
G298 (kcal/mol) = -97.37
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H(5), CH3OH(27); CH3O(28), CH3OH(27);
H(5)+CH3O(28)(+M)=CH3OH(27)(+M) 2.440e+11 0.760 0.000
H2O(9)/6.00/ CH4(3)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 6.700e+40 -7.380 9.177 /
TROE/ 6.840e-01 3.7e+04 4.15e+04 3.98e+03 /
|
! Library reaction: Unclassified
CH3O+H(+M)=CH3OH(+M) 5.000e+13 0.000 0.000
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 8.600e+28 -4.000 3.025 /
TROE/ 8.902e-01 144 2.84e+03 4.56e+04 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 118. |
FFCM1(-) |
109. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.7 | +7.0 | +7.2 |
|---|
Arrhenius(A=(1.29e+07,'cm^3/(mol*s)'), n=1.82, Ea=(-0.703,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.3 | +5.6 | +5.8 |
|---|
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.47
S298 (cal/mol*K) = 3.77
G298 (kcal/mol) = -9.60
|
H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -9.79
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3O(28), CH2OH(34); H(5), H(5);
H(5)+CH3O(28)=H(5)+CH2OH(34) 1.290000e+07 1.820 -0.703
|
! Library reaction: Unclassified
CH3O+H=CH2OH+H 3.400000e+06 1.600 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 119. |
FFCM1(-) |
110. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.4 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.79e+13,'cm^3/(mol*s)'), n=0, Ea=(0.596,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -83.15
S298 (cal/mol*K) = 1.55
G298 (kcal/mol) = -83.61
|
H298 (kcal/mol) = -83.07
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -83.10
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3O(28), CH2O(21); H(5), H2(8);
H(5)+CH3O(28)=H2(8)+CH2O(21) 3.790000e+13 0.000 0.596
|
! Library reaction: Unclassified
CH3O+H=CH2O+H2 2.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 120. |
FFCM1(-) |
111. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.8 | +7.8 | +7.7 |
|---|
Arrhenius(A=(3.88e+14,'cm^3/(mol*s)'), n=-0.264, Ea=(-0.026,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -12.96
S298 (cal/mol*K) = 8.55
G298 (kcal/mol) = -15.51
|
H298 (kcal/mol) = -13.04
S298 (cal/mol*K) = 6.86
G298 (kcal/mol) = -15.08
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3O(28), CH3(20); H(5), OH(7);
H(5)+CH3O(28)=OH(7)+CH3(20) 3.880000e+14 -0.264 -0.026
|
! Library reaction: Unclassified
CH3O+H=CH3+OH 3.200000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 121. |
FFCM1(-) |
112. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.5 | +6.6 | +6.6 |
|---|
Arrhenius(A=(1.97e+11,'cm^3/(mol*s)'), n=0.414, Ea=(0.243,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -12.24
S298 (cal/mol*K) = 8.44
G298 (kcal/mol) = -14.76
|
H298 (kcal/mol) = -12.17
S298 (cal/mol*K) = 6.94
G298 (kcal/mol) = -14.24
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3O(28), CH2(S)(26); H(5), H2O(9);
H(5)+CH3O(28)=H2O(9)+CH2(S)(26) 1.970000e+11 0.414 0.243
|
! Library reaction: Unclassified
CH3O+H=CH2*+H2O 1.600000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 122. |
FFCM1(-) |
113. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(3.78e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -81.75
S298 (cal/mol*K) = 3.21
G298 (kcal/mol) = -82.70
|
H298 (kcal/mol) = -81.55
S298 (cal/mol*K) = 1.71
G298 (kcal/mol) = -82.06
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3O(28), CH2O(21); O(6), OH(7);
O(6)+CH3O(28)=OH(7)+CH2O(21) 3.780000e+12 0.000 0.000
|
! Library reaction: Unclassified
CH3O+O=CH2O+OH 1.000000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 123. |
FFCM1(-) |
114. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -97.70
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -97.36
|
H298 (kcal/mol) = -97.74
S298 (cal/mol*K) = -2.48
G298 (kcal/mol) = -97.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3O(28), CH2O(21); OH(7), H2O(9);
OH(7)+CH3O(28)=H2O(9)+CH2O(21) 1.810000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH3O+OH=CH2O+H2O 5.000000e+12 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 124. |
FFCM1(-) |
115. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +4.2 | +4.4 | +4.5 |
|---|
Arrhenius(A=(6.32e+10,'cm^3/(mol*s)'), n=0, Ea=(2.603,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +5.2 | +6.3 | +7.1 |
|---|
Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3530,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -28.31
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = -29.30
|
H298 (kcal/mol) = -27.97
S298 (cal/mol*K) = 2.02
G298 (kcal/mol) = -28.57
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3O(28), CH2O(21); O2(4), HO2(12);
O2(4)+CH3O(28)=HO2(12)+CH2O(21) 6.320000e+10 0.000 2.603
|
! Library reaction: Unclassified
CH3O+O2=CH2O+HO2 4.280000e-13 7.600 -3.530
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 127. |
FFCM1(-) |
80. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -4.6 | +3.6 | +5.8 | +6.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -4.5 | +4.1 | +6.4 | +7.6 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(7.37e+10,'s^-1'), n=0.811, Ea=(39.58,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0.184, Ea=(17.23,'kcal/mol'), T0=(1,'K')), alpha=0.001, T3=(50,'K'), T1=(600,'K'), T2=(2780,'K'), efficiencies={Molecule(smiles="O"): 5.97, Molecule(smiles="[He]"): 0.67, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[Ar]"): 0.85, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.9 | +5.0 | +4.5 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.2 | +5.5 | +5.3 | +5.0 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = 29.53
S298 (cal/mol*K) = 21.39
G298 (kcal/mol) = 23.16
|
H298 (kcal/mol) = -30.21
S298 (cal/mol*K) = -21.34
G298 (kcal/mol) = -23.85
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2OH(34), H(5); CH2OH(34), CH2O(21);
CH2OH(34)(+M)=H(5)+CH2O(21)(+M) 7.370e+10 0.811 39.580
Ar(10)/0.85/ H2O(9)/5.97/ CH4(3)/2.00/ He(11)/0.67/ H2(8)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ CH3OH(27)/3.00/
LOW/ 3.010e+13 0.184 17.230 /
TROE/ 1.000e-03 50 600 2.78e+03 /
|
! Library reaction: Unclassified
CH2O+H(+M)=CH2OH(+M) 5.400e+11 0.454 3.600
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 1.270e+32 -4.820 6.530 /
TROE/ 7.187e-01 103 1.29e+03 4.16e+03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 128. |
FFCM1(-) |
116. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.5 | +6.1 | +5.3 | +4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.2 | +7.0 | +6.2 | +5.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(6.67e+10,'cm^3/(mol*s)'), n=0.96, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.34e+41,'cm^6/(mol^2*s)'), n=-7.38, Ea=(9.177,'kcal/mol'), T0=(1,'K')), alpha=0.684, T3=(37000,'K'), T1=(41500,'K'), T2=(3980,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.3 | +5.3 | +4.5 | +3.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.8 | +6.2 | +5.5 | +4.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+31,'cm^6/(mol^2*s)'), n=-4.8, Ea=(3300,'cal/mol'), T0=(1,'K')), alpha=0.7679, T3=(338,'K'), T1=(1812,'K'), T2=(5081,'K'), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -96.75
S298 (cal/mol*K) = -28.42
G298 (kcal/mol) = -88.28
|
H298 (kcal/mol) = -96.06
S298 (cal/mol*K) = -28.46
G298 (kcal/mol) = -87.58
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H(5), CH3OH(27); CH2OH(34), CH3OH(27);
H(5)+CH2OH(34)(+M)=CH3OH(27)(+M) 6.670e+10 0.960 0.000
Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 1.340e+41 -7.380 9.177 /
TROE/ 6.840e-01 3.7e+04 4.15e+04 3.98e+03 /
|
! Library reaction: Unclassified
CH2OH+H(+M)=CH3OH(+M) 1.800e+13 0.000 0.000
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 3.000e+31 -4.800 3.300 /
TROE/ 7.679e-01 338 1.81e+03 5.08e+03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 129. |
FFCM1(-) |
117. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.44e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -74.67
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -74.01
|
H298 (kcal/mol) = -73.99
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -73.32
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2OH(34), CH2O(21); H(5), H2(8);
H(5)+CH2OH(34)=H2(8)+CH2O(21) 2.440000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2OH+H=CH2O+H2 2.000000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 130. |
FFCM1(-) |
118. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +8.0 | +8.0 |
|---|
Arrhenius(A=(2.006e+13,'cm^3/(mol*s)'), n=0.198, Ea=(-0.241,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -4.49
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = -5.91
|
H298 (kcal/mol) = -3.96
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = -5.30
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2OH(34), CH3(20); H(5), OH(7);
H(5)+CH2OH(34)=OH(7)+CH3(20) 2.006000e+13 0.198 -0.241
|
! Library reaction: Unclassified
CH2OH+H=CH3+OH 1.200000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 131. |
FFCM1(-) |
119. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.6 | +6.7 | +6.8 |
|---|
Arrhenius(A=(1.28e+11,'cm^3/(mol*s)'), n=0.516, Ea=(0.215,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -3.77
S298 (cal/mol*K) = 4.67
G298 (kcal/mol) = -5.16
|
H298 (kcal/mol) = -3.09
S298 (cal/mol*K) = 4.58
G298 (kcal/mol) = -4.46
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2OH(34), CH2(S)(26); H(5), H2O(9);
H(5)+CH2OH(34)=H2O(9)+CH2(S)(26) 1.280000e+11 0.516 0.215
|
! Library reaction: Unclassified
CH2OH+H=CH2*+H2O 6.000000e+12 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 132. |
FFCM1(-) |
120. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -73.27
S298 (cal/mol*K) = -0.56
G298 (kcal/mol) = -73.11
|
H298 (kcal/mol) = -72.47
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = -72.27
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2OH(34), CH2O(21); O(6), OH(7);
O(6)+CH2OH(34)=OH(7)+CH2O(21) 9.030000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2OH+O=CH2O+OH 1.000000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 133. |
FFCM1(-) |
121. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -89.23
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = -87.77
|
H298 (kcal/mol) = -88.66
S298 (cal/mol*K) = -4.85
G298 (kcal/mol) = -87.21
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2OH(34), CH2O(21); OH(7), H2O(9);
OH(7)+CH2OH(34)=H2O(9)+CH2O(21) 2.410000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2OH+OH=CH2O+H2O 5.000000e+12 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 134. |
FFCM1(-) |
122. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +7.0 | +7.3 | +7.5 |
|---|
Arrhenius(A=(7.298e+13,'cm^3/(mol*s)'), n=0, Ea=(3.736,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.1 | +7.1 | +7.2 |
|---|
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(900,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -19.83
S298 (cal/mol*K) = -0.44
G298 (kcal/mol) = -19.70
|
H298 (kcal/mol) = -18.89
S298 (cal/mol*K) = -0.35
G298 (kcal/mol) = -18.78
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2OH(34), CH2O(21); O2(4), HO2(12);
O2(4)+CH2OH(34)=HO2(12)+CH2O(21) 7.298000e+13 0.000 3.736
|
! Library reaction: Unclassified
CH2OH+O2=CH2O+HO2 1.800000e+13 0.000 0.900
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 136. |
FFCM1(-) |
123. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +5.1 | +6.2 | +6.9 |
|---|
Arrhenius(A=(478100,'cm^3/(mol*s)'), n=2.5, Ea=(9.588,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +5.3 | +6.4 | +7.0 |
|---|
Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10840,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.87
S298 (cal/mol*K) = 5.78
G298 (kcal/mol) = -0.85
|
H298 (kcal/mol) = 0.84
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -0.84
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH4(3), CH3(20); H(5), H2(8);
H(5)+CH4(3)=H2(8)+CH3(20) 4.781000e+05 2.500 9.588
|
! Library reaction: Unclassified
CH4+H=CH3+H2 6.600000e+08 1.620 10.840
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 137. |
FFCM1(-) |
124. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +5.7 | +6.6 | +7.1 |
|---|
Arrhenius(A=(6.786e+08,'cm^3/(mol*s)'), n=1.56, Ea=(8.485,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +5.6 | +6.5 | +7.0 |
|---|
Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 2.27
S298 (cal/mol*K) = 7.43
G298 (kcal/mol) = 0.06
|
H298 (kcal/mol) = 2.36
S298 (cal/mol*K) = 7.24
G298 (kcal/mol) = 0.20
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH4(3), CH3(20); O(6), OH(7);
O(6)+CH4(3)=OH(7)+CH3(20) 6.786000e+08 1.560 8.485
|
! Library reaction: Unclassified
CH4+O=CH3+OH 1.020000e+09 1.500 8.600
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 138. |
FFCM1(-) |
125. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.0 | +6.6 | +6.9 |
|---|
Arrhenius(A=(983900,'cm^3/(mol*s)'), n=2.182, Ea=(2.446,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +6.1 | +6.6 | +6.9 |
|---|
Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3120,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -13.68
S298 (cal/mol*K) = 3.09
G298 (kcal/mol) = -14.60
|
H298 (kcal/mol) = -13.83
S298 (cal/mol*K) = 3.05
G298 (kcal/mol) = -14.74
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH4(3), CH3(20); OH(7), H2O(9);
OH(7)+CH4(3)=H2O(9)+CH3(20) 9.839000e+05 2.182 2.446
|
! Library reaction: Unclassified
CH4+OH=CH3+H2O 1.000000e+08 1.600 3.120
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 139. |
FFCM1(-) |
97. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.1 | +1.7 | +3.9 | +5.1 |
|---|
Arrhenius(A=(0.00689117,'m^3/(mol*s)'), n=2.9488, Ea=(94.5983,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.4566, dn = +|- 0.0497913, dEa = +|- 0.260298 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.8 | +1.6 | +3.6 | +4.6 |
|---|
Arrhenius(A=(47780,'cm^3/(mol*s)'), n=2.5, Ea=(21,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.7 | +5.5 | +6.0 |
|---|
Arrhenius(A=(24500,'cm^3/(mol*s)'), n=2.47, Ea=(5180,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 18.15
S298 (cal/mol*K) = 3.13
G298 (kcal/mol) = 17.21
|
H298 (kcal/mol) = -17.46
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -16.53
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH4(3), CH3(20); HO2(12), H2O2(13);
HO2(12)+CH4(3)=H2O2(13)+CH3(20) 4.778000e+04 2.500 21.000
|
! Library reaction: Unclassified
CH3+H2O2=CH4+HO2 2.450000e+04 2.470 5.180
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 140. |
FFCM1(-) |
126. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.6 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.397,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -59.92
S298 (cal/mol*K) = -8.44
G298 (kcal/mol) = -57.41
|
H298 (kcal/mol) = -60.29
S298 (cal/mol*K) = -8.45
G298 (kcal/mol) = -57.77
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH4(3), C2H4(31); CH(18), H(5);
CH(18)+CH4(3)=H(5)+C2H4(31) 3.000000e+13 0.000 -0.397
|
! Library reaction: Unclassified
CH+CH4=C2H4+H 6.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 141. |
FFCM1(-) |
127. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +4.6 | +5.5 | +6.1 |
|---|
Arrhenius(A=(2.483e+06,'cm^3/(mol*s)'), n=2, Ea=(8.27,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +4.6 | +5.5 | +6.1 |
|---|
Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -5.42
S298 (cal/mol*K) = 1.76
G298 (kcal/mol) = -5.94
|
H298 (kcal/mol) = -5.72
S298 (cal/mol*K) = 1.73
G298 (kcal/mol) = -6.24
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH4(3), CH3(20); CH2(T)(19), CH3(20);
CH2(T)(19)+CH4(3)=CH3(20)+CH3(20) 2.483000e+06 2.000 8.270
|
! Library reaction: Unclassified
CH2+CH4=CH3+CH3 2.460000e+06 2.000 8.270
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 142. |
FFCM1(-) |
128. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.4 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.867e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.497,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -14.40
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = -15.35
|
H298 (kcal/mol) = -14.70
S298 (cal/mol*K) = 2.97
G298 (kcal/mol) = -15.58
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH4(3), CH3(20); CH2(S)(26), CH3(20);
CH2(S)(26)+CH4(3)=CH3(20)+CH3(20) 1.867000e+13 0.000 -0.497
|
! Library reaction: Unclassified
CH2*+CH4=CH3+CH3 1.600000e+13 0.000 -0.570
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 143. |
FFCM1(-) |
129. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0.6,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.1 | +6.2 | +6.2 |
|---|
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -28.08
S298 (cal/mol*K) = -1.95
G298 (kcal/mol) = -27.50
|
H298 (kcal/mol) = -27.85
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -27.50
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H(23), C2H2(24); CH4(3), CH3(20);
CH4(3)+C2H(23)=CH3(20)+C2H2(24) 1.300000e+13 0.000 0.600
|
! Library reaction: Unclassified
C2H+CH4=C2H2+CH3 1.810000e+12 0.000 0.500
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 144. |
FFCM1(-) |
130. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.0 | +6.0 | +6.8 | +7.3 |
|---|
Arrhenius(A=(1.55e+06,'cm^3/(mol*s)'), n=2.351, Ea=(5.912,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.5 | +7.2 | +7.6 |
|---|
Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -7.45
S298 (cal/mol*K) = 4.82
G298 (kcal/mol) = -8.89
|
H298 (kcal/mol) = -8.14
S298 (cal/mol*K) = 4.86
G298 (kcal/mol) = -9.59
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH2OH(34); H(5), H2(8);
H(5)+CH3OH(27)=H2(8)+CH2OH(34) 1.550000e+06 2.351 5.912
|
! Library reaction: Unclassified
CH3OH+H=CH2OH+H2 1.700000e+07 2.100 4.870
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 145. |
FFCM1(-) |
131. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +4.7 | +5.9 | +6.6 |
|---|
Arrhenius(A=(5.49e+06,'cm^3/(mol*s)'), n=2.147, Ea=(11.134,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.9 | +6.6 | +7.0 |
|---|
Arrhenius(A=(4.2e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 1.02
S298 (cal/mol*K) = 1.05
G298 (kcal/mol) = 0.71
|
H298 (kcal/mol) = 0.94
S298 (cal/mol*K) = 2.49
G298 (kcal/mol) = 0.20
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH3O(28); H(5), H2(8);
H(5)+CH3OH(27)=H2(8)+CH3O(28) 5.490000e+06 2.147 11.134
|
! Library reaction: Unclassified
CH3OH+H=CH3O+H2 4.200000e+06 2.100 4.870
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 146. |
FFCM1(-) |
132. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +6.2 | +6.6 | +6.8 |
|---|
Arrhenius(A=(2.47e+13,'cm^3/(mol*s)'), n=0, Ea=(5.306,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +6.4 | +7.1 | +7.5 |
|---|
Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3100,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -6.05
S298 (cal/mol*K) = 6.47
G298 (kcal/mol) = -7.98
|
H298 (kcal/mol) = -6.62
S298 (cal/mol*K) = 6.45
G298 (kcal/mol) = -8.54
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH2OH(34); O(6), OH(7);
O(6)+CH3OH(27)=OH(7)+CH2OH(34) 2.470000e+13 0.000 5.306
|
! Library reaction: Unclassified
CH3OH+O=CH2OH+OH 3.880000e+05 2.500 3.100
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 147. |
FFCM1(-) |
133. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.0 | +4.9 | +5.6 | +5.9 |
|---|
Arrhenius(A=(8.2e+12,'cm^3/(mol*s)'), n=0, Ea=(9.04,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +5.5 | +6.3 | +6.8 |
|---|
Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.5, Ea=(5000,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 2.42
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = 1.61
|
H298 (kcal/mol) = 2.46
S298 (cal/mol*K) = 4.09
G298 (kcal/mol) = 1.24
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH3O(28); O(6), OH(7);
O(6)+CH3OH(27)=OH(7)+CH3O(28) 8.200000e+12 0.000 9.040
|
! Library reaction: Unclassified
CH3OH+O=CH3O+OH 1.300000e+05 2.500 5.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 148. |
FFCM1(-) |
134. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.5 | +6.8 | +7.1 |
|---|
Arrhenius(A=(142000,'cm^3/(mol*s)'), n=2.37, Ea=(-0.965,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.3 | +6.6 | +6.9 |
|---|
Arrhenius(A=(1.44e+06,'cm^3/(mol*s)'), n=2, Ea=(-840,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -22.01
S298 (cal/mol*K) = 2.13
G298 (kcal/mol) = -22.65
|
H298 (kcal/mol) = -22.81
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = -23.48
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH2OH(34); OH(7), H2O(9);
OH(7)+CH3OH(27)=H2O(9)+CH2OH(34) 1.420000e+05 2.370 -0.965
|
! Library reaction: Unclassified
CH3OH+OH=CH2OH+H2O 1.440000e+06 2.000 -0.840
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 149. |
FFCM1(-) |
135. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.3 | +6.8 | +7.1 |
|---|
Arrhenius(A=(16000,'cm^3/(mol*s)'), n=2.7, Ea=(0.053,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.5 | +6.9 | +7.2 |
|---|
Arrhenius(A=(6.3e+06,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -13.54
S298 (cal/mol*K) = -1.64
G298 (kcal/mol) = -13.05
|
H298 (kcal/mol) = -13.73
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -13.70
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH3O(28); OH(7), H2O(9);
OH(7)+CH3OH(27)=H2O(9)+CH3O(28) 1.600000e+04 2.700 0.053
|
! Library reaction: Unclassified
CH3OH+OH=CH3O+H2O 6.300000e+06 2.000 1.500
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 158. |
FFCM1(-) |
136. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.2 | +4.0 | +5.2 | +5.9 |
|---|
Arrhenius(A=(665,'cm^3/(mol*s)'), n=3.03, Ea=(8.72,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.2 | +3.8 | +4.8 | +5.3 |
|---|
Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.33
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -8.04
|
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = -0.78
G298 (kcal/mol) = -8.74
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH2OH(34); CH3(20), CH4(3);
CH3(20)+CH3OH(27)=CH2OH(34)+CH4(3) 6.650000e+02 3.030 8.720
|
! Library reaction: Unclassified
CH3+CH3OH=CH2OH+CH4 3.000000e+07 1.500 9.940
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 159. |
FFCM1(-) |
137. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.2 | +4.3 | +4.9 |
|---|
Arrhenius(A=(21500,'cm^3/(mol*s)'), n=2.27, Ea=(8.71,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.3 | +4.3 | +4.9 |
|---|
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.15
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = 1.56
|
H298 (kcal/mol) = 0.11
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = 1.04
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH3O(28); CH3(20), CH4(3);
CH3(20)+CH3OH(27)=CH3O(28)+CH4(3) 2.150000e+04 2.270 8.710
|
! Library reaction: Unclassified
CH3+CH3OH=CH3O+CH4 1.000000e+07 1.500 9.940
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 164. |
FFCM1(-) |
138. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.9 | +7.3 | +6.5 | +6.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.1 | +7.7 | +7.2 | +6.8 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.25e+13,'cm^3/(mol*s)'), n=0.32, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1.9,'kcal/mol'), T0=(1,'K')), alpha=0.646, T3=(132,'K'), T1=(1320,'K'), T2=(5570,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +7.1 | +6.4 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.2 | +7.6 | +7.0 | +6.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -133.16
S298 (cal/mol*K) = -31.33
G298 (kcal/mol) = -123.83
|
H298 (kcal/mol) = -132.89
S298 (cal/mol*K) = -30.38
G298 (kcal/mol) = -123.83
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H(5), C2H2(24); C2H(23), C2H2(24);
H(5)+C2H(23)(+M)=C2H2(24)(+M) 2.250e+13 0.320 0.000
Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 3.750e+33 -4.800 1.900 /
TROE/ 6.460e-01 132 1.32e+03 5.57e+03 /
|
! Library reaction: Unclassified
C2H+H(+M)=C2H2(+M) 1.000e+17 -1.000 0.000
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 3.750e+33 -4.800 1.900 /
TROE/ 6.464e-01 132 1.32e+03 5.57e+03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 165. |
FFCM1(-) |
139. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -79.27
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -79.47
|
H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -78.98
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H(23), CO(14); O(6), CH(18);
O(6)+C2H(23)=CO(14)+CH(18) 5.400000e+13 0.000 0.000
|
! Library reaction: Unclassified
C2H+O=CH+CO 5.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 166. |
FFCM1(-) |
140. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -50.06
S298 (cal/mol*K) = -9.38
G298 (kcal/mol) = -47.26
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H(23), HCCO(22); OH(7), H(5);
OH(7)+C2H(23)=H(5)+HCCO(22) 2.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
C2H+OH=H+HCCO 2.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 167. |
FFCM1(-) |
142. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +7.1 | +7.6 | +7.9 |
|---|
Arrhenius(A=(2.11e+06,'cm^3/(mol*s)'), n=2.32, Ea=(0.882,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +7.1 | +7.5 | +7.9 |
|---|
Arrhenius(A=(490000,'cm^3/(mol*s)'), n=2.5, Ea=(560,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -28.96
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -26.65
|
H298 (kcal/mol) = -28.68
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = -26.66
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H(23), C2H2(24); H2(8), H(5);
H2(8)+C2H(23)=H(5)+C2H2(24) 2.110000e+06 2.320 0.882
|
! Library reaction: Unclassified
C2H+H2=C2H2+H 4.900000e+05 2.500 0.560
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 168. |
FFCM1(-) |
141. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.2 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.63e+14,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.4 | +7.5 | +7.5 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -151.86
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -151.85
|
H298 (kcal/mol) = -151.70
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -151.95
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H(23), HCO(16); O2(4), CO(14);
O2(4)+C2H(23)=CO(14)+HCO(16) 1.630000e+14 -0.350 0.000
|
! Library reaction: Unclassified
C2H+O2=CO+HCO 5.000000e+13 0.000 1.500
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 169. |
FFCM1(-) |
147. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.1 | +8.1 | +8.1 | +8.1 |
|---|
Arrhenius(A=(1.32e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -18.29
S298 (cal/mol*K) = 6.11
G298 (kcal/mol) = -20.11
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HCCO(22), CO(14); H(5), CH2(S)(26);
H(5)+HCCO(22)=CO(14)+CH2(S)(26) 1.320000e+14 0.000 0.000
|
! Library reaction: Unclassified
H+HCCO=CH2*+CO 1.000000e+14 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 170. |
FFCM1(-) |
148. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(1.73e+14,'cm^3/(mol*s)'), n=-0.112, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -102.51
S298 (cal/mol*K) = 24.40
G298 (kcal/mol) = -109.78
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HCCO(22), CO(14); O(6), H(5); O(6), CO(14);
O(6)+HCCO(22)=H(5)+CO(14)+CO(14) 1.730000e+14 -0.112 0.000
|
! Library reaction: Unclassified
HCCO+O=CO+CO+H 1.000000e+14 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 172. |
FFCM1(-) |
149. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.567e+12,'cm^3/(mol*s)'), n=0, Ea=(0.854,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -86.19
S298 (cal/mol*K) = 30.40
G298 (kcal/mol) = -95.25
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HCCO(22), CO(14); O2(4), OH(7); O2(4), CO(14);
O2(4)+HCCO(22)=OH(7)+CO(14)+CO(14) 1.567000e+12 0.000 0.854
|
! Library reaction: Unclassified
HCCO+O2=CO+CO+OH 1.600000e+12 0.000 0.854
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 173. |
FFCM1(-) |
150. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -156.40
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -154.14
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HCCO(22), C2H2(24); CH(18), CO(14);
CH(18)+HCCO(22)=CO(14)+C2H2(24) 5.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH+HCCO=C2H2+CO 5.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 174. |
FFCM1(-) |
151. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -91.13
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -90.38
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HCCO(22), C2H3(30); CH2(T)(19), CO(14);
CH2(T)(19)+HCCO(22)=CO(14)+C2H3(30) 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2+HCCO=C2H3+CO 3.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 175. |
FFCM1(-) |
152. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -82.81
S298 (cal/mol*K) = 24.39
G298 (kcal/mol) = -90.08
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: HCCO(22), C2H2(24); HCCO(22), CO(14); HCCO(22), CO(14);
HCCO(22)+HCCO(22)=CO(14)+CO(14)+C2H2(24) 1.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
HCCO+HCCO=C2H2+CO+CO 1.000000e+13 0.000 0.000
|
|
.png) |
⇔ |
.png) |
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 176. |
FFCM1(-) |
154. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -12.7 | -2.3 | +1.0 | +2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -11.7 | -1.3 | +2.0 | +3.6 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(8e+14,'s^-1'), n=-0.52, Ea=(50.75,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.45e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49.7,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.69, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -9.5 | +0.8 | +4.2 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -8.5 | +1.8 | +5.2 | +6.8 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(1.091e+18,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.341e+18,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C=C"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = 43.78
S298 (cal/mol*K) = 5.37
G298 (kcal/mol) = 42.18
|
H298 (kcal/mol) = 44.60
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = 43.16
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H2(24), H2CC(25);
C2H2(24)(+M)=H2CC(25)(+M) 8.000e+14 -0.520 50.750
Ar(10)/0.69/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 2.450e+15 -0.640 49.700 /
|
! Library reaction: Unclassified
C2H2(+M)=H2CC(+M) 1.091e+18 -0.520 50.750
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CH4(3)/2.00/ C2H4(31)/2.50/ C2H6(32)/3.00/
LOW/ 3.341e+18 -0.640 49.700 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 177. |
FFCM1(-) |
155. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.7 | +5.6 | +5.4 | +5.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.0 | +6.2 | +6.2 | +5.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5.54e+08,'cm^3/(mol*s)'), n=1.64, Ea=(2.096,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.63e+27,'cm^6/(mol^2*s)'), n=-3.38, Ea=(0.847,'kcal/mol'), T0=(1,'K')), alpha=0.215, T3=(10.7,'K'), T1=(1040,'K'), T2=(2340,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -4.0 | +3.6 | +5.9 | +6.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -3.7 | +4.2 | +6.7 | +7.7 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.573e+08,'s^-1'), n=1.62, Ea=(37048.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.71e+27,'cm^3/(mol*s)'), n=-3.4, Ea=(35798.7,'cal/mol'), T0=(1,'K')), alpha=1.9816, T3=(5383.7,'K'), T1=(4.29,'K'), T2=(-0.08,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -35.59
S298 (cal/mol*K) = -19.37
G298 (kcal/mol) = -29.82
|
H298 (kcal/mol) = 35.00
S298 (cal/mol*K) = 19.53
G298 (kcal/mol) = 29.18
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H(5), C2H3(30); C2H2(24), C2H3(30);
H(5)+C2H2(24)(+M)=C2H3(30)(+M) 5.540e+08 1.640 2.096
Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 3.630e+27 -3.380 0.847 /
TROE/ 2.150e-01 10.7 1.04e+03 2.34e+03 /
|
! Library reaction: Unclassified
C2H3(+M)=C2H2+H(+M) 2.573e+08 1.620 37.048
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ C2H2(24)/3.00/ CH4(3)/2.00/ C2H4(31)/3.00/ C2H6(32)/3.00/
LOW/ 1.710e+27 -3.400 35.799 /
TROE/ 1.982e+00 5.38e+03 4.29 -0.08 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 178. |
FFCM1(-) |
158. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.7 | +7.1 | +7.3 |
|---|
Arrhenius(A=(8.679e+08,'cm^3/(mol*s)'), n=1.4, Ea=(2.206,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.8 | +7.3 | +7.6 |
|---|
Arrhenius(A=(1.632e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -19.70
S298 (cal/mol*K) = 0.01
G298 (kcal/mol) = -19.70
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H2(24), HCCO(22); O(6), H(5);
O(6)+C2H2(24)=H(5)+HCCO(22) 8.679000e+08 1.400 2.206
|
! Library reaction: Unclassified
C2H2+O=H+HCCO 1.632000e+07 2.000 1.900
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 179. |
FFCM1(-) |
157. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.1 | +6.5 | +6.7 |
|---|
Arrhenius(A=(2.304e+08,'cm^3/(mol*s)'), n=1.4, Ea=(2.206,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.2 | +6.7 | +7.0 |
|---|
Arrhenius(A=(4.08e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -46.97
S298 (cal/mol*K) = 7.55
G298 (kcal/mol) = -49.22
|
H298 (kcal/mol) = -46.74
S298 (cal/mol*K) = 7.19
G298 (kcal/mol) = -48.89
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H2(24), CO(14); O(6), CH2(T)(19);
O(6)+C2H2(24)=CO(14)+CH2(T)(19) 2.304000e+08 1.400 2.206
|
! Library reaction: Unclassified
C2H2+O=CH2+CO 4.080000e+06 2.000 1.900
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 180. |
FFCM1(-) |
159. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +5.2 | +5.6 | +6.0 |
|---|
Arrhenius(A=(0.867,'cm^3/(mol*s)'), n=3.566, Ea=(-2.37,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +4.1 | +4.8 | +5.3 |
|---|
Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -23.08
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -21.10
|
H298 (kcal/mol) = -23.26
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -21.27
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H2(24), CH2CO(29); OH(7), H(5);
OH(7)+C2H2(24)=H(5)+CH2CO(29) 8.670000e-01 3.566 -2.370
|
! Library reaction: Unclassified
C2H2+OH=CH2CO+H 2.180000e-04 4.500 -1.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 181. |
FFCM1(-) |
161. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.3 | +3.1 | +4.7 | +5.6 |
|---|
Arrhenius(A=(2.63e+06,'cm^3/(mol*s)'), n=2.14, Ea=(17.06,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.8 | +4.5 | +5.8 | +6.6 |
|---|
Arrhenius(A=(3.37e+07,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 14.40
S298 (cal/mol*K) = 5.04
G298 (kcal/mol) = 12.90
|
H298 (kcal/mol) = 14.01
S298 (cal/mol*K) = 4.19
G298 (kcal/mol) = 12.77
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H2(24), C2H(23); OH(7), H2O(9);
OH(7)+C2H2(24)=H2O(9)+C2H(23) 2.630000e+06 2.140 17.060
|
! Library reaction: Unclassified
C2H2+OH=C2H+H2O 3.370000e+07 2.000 14.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 182. |
FFCM1(-) |
162. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +4.8 | +5.0 | +5.2 |
|---|
Arrhenius(A=(614000,'cm^3/(mol*s)'), n=1.62, Ea=(-0.731,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +3.1 | +3.7 | +4.1 |
|---|
Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -54.66
S298 (cal/mol*K) = 1.89
G298 (kcal/mol) = -55.22
|
H298 (kcal/mol) = -54.82
S298 (cal/mol*K) = 1.68
G298 (kcal/mol) = -55.32
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H2(24), CO(14); OH(7), CH3(20);
OH(7)+C2H2(24)=CO(14)+CH3(20) 6.140000e+05 1.620 -0.731
|
! Library reaction: Unclassified
C2H2+OH=CH3+CO 4.830000e-04 4.000 -2.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 183. |
FFCM1(-) |
175. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -43.78
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -42.18
|
H298 (kcal/mol) = -44.60
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = -43.16
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H2CC(25), C2H2(24); H(5), H(5);
H(5)+H2CC(25)=H(5)+C2H2(24) 5.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
H+H2CC=C2H2+H 1.000000e+14 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 184. |
FFCM1(-) |
176. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -66.86
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -63.28
|
H298 (kcal/mol) = -67.86
S298 (cal/mol*K) = -11.50
G298 (kcal/mol) = -64.43
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H2CC(25), CH2CO(29); OH(7), H(5);
OH(7)+H2CC(25)=H(5)+CH2CO(29) 2.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
H2CC+OH=CH2CO+H 2.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 185. |
FFCM1(-) |
177. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.124e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(8.947e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -78.08
S298 (cal/mol*K) = 4.91
G298 (kcal/mol) = -79.55
|
H298 (kcal/mol) = -79.06
S298 (cal/mol*K) = 5.38
G298 (kcal/mol) = -80.66
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H2CC(25), HCO(16); O2(4), HCO(16);
O2(4)+H2CC(25)=HCO(16)+HCO(16) 1.124000e+13 0.000 0.000
|
! Library reaction: Unclassified
H2CC+O2=HCO+HCO 8.947000e+12 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 186. |
FFCM1(-) |
63. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.9 | +5.1 | +4.7 | +4.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.2 | +5.7 | +5.4 | +5.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4.51,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7.095,'kcal/mol'), T0=(1,'K')), alpha=0.591, T3=(275,'K'), T1=(1230,'K'), T2=(5180,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.9 | +5.1 | +4.7 | +4.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.2 | +5.7 | +5.4 | +5.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -78.91
S298 (cal/mol*K) = -36.14
G298 (kcal/mol) = -68.14
|
H298 (kcal/mol) = -79.20
S298 (cal/mol*K) = -35.89
G298 (kcal/mol) = -68.51
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CO(14), CH2CO(29); CH2(T)(19), CH2CO(29);
CO(14)+CH2(T)(19)(+M)=CH2CO(29)(+M) 8.100e+11 0.500 4.510
Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 2.690e+33 -5.110 7.095 /
TROE/ 5.910e-01 275 1.23e+03 5.18e+03 /
|
! Library reaction: Unclassified
CH2+CO(+M)=CH2CO(+M) 8.100e+11 0.500 4.510
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 2.690e+33 -5.110 7.095 /
TROE/ 5.907e-01 275 1.23e+03 5.18e+03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 187. |
FFCM1(-) |
181. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.6 | +4.7 | +5.9 | +6.6 |
|---|
Arrhenius(A=(4.2e+07,'cm^3/(mol*s)'), n=1.9, Ea=(11.85,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +6.0 | +6.5 | +6.8 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 1.98
S298 (cal/mol*K) = 4.99
G298 (kcal/mol) = 0.49
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2CO(29), HCCO(22); H(5), H2(8);
H(5)+CH2CO(29)=H2(8)+HCCO(22) 4.200000e+07 1.900 11.850
|
! Library reaction: Unclassified
CH2CO+H=H2+HCCO 5.000000e+13 0.000 8.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 188. |
FFCM1(-) |
182. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.6 | +7.1 | +7.4 |
|---|
Arrhenius(A=(7.676e+08,'cm^3/(mol*s)'), n=1.45, Ea=(2.78,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.9 | +7.3 | +7.6 |
|---|
Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.43, Ea=(2690,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -31.58
S298 (cal/mol*K) = 8.52
G298 (kcal/mol) = -34.12
|
H298 (kcal/mol) = -31.56
S298 (cal/mol*K) = 8.38
G298 (kcal/mol) = -34.06
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2CO(29), CO(14); H(5), CH3(20);
H(5)+CH2CO(29)=CO(14)+CH3(20) 7.676000e+08 1.450 2.780
|
! Library reaction: Unclassified
CH2CO+H=CH3+CO 1.500000e+09 1.430 2.690
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 189. |
FFCM1(-) |
183. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +4.7 | +5.5 | +5.9 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10.3,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +5.3 | +5.8 | +6.1 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 3.38
S298 (cal/mol*K) = 6.64
G298 (kcal/mol) = 1.40
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2CO(29), HCCO(22); O(6), OH(7);
O(6)+CH2CO(29)=OH(7)+HCCO(22) 1.000000e+13 0.000 10.300
|
! Library reaction: Unclassified
CH2CO+O=HCCO+OH 1.000000e+13 0.000 8.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 190. |
FFCM1(-) |
184. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +5.7 | +5.8 | +5.9 |
|---|
Arrhenius(A=(1.08e+12,'cm^3/(mol*s)'), n=0, Ea=(1.351,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.9 | +6.0 | +6.1 |
|---|
Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -48.45
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -48.90
|
H298 (kcal/mol) = -47.98
S298 (cal/mol*K) = 1.26
G298 (kcal/mol) = -48.36
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2CO(29), CO2(15); O(6), CH2(T)(19);
O(6)+CH2CO(29)=CO2(15)+CH2(T)(19) 1.080000e+12 0.000 1.351
|
! Library reaction: Unclassified
CH2CO+O=CH2+CO2 1.750000e+12 0.000 1.350
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 193. |
FFCM1(-) |
185. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +5.8 | +6.4 | +6.9 |
|---|
Arrhenius(A=(11200,'cm^3/(mol*s)'), n=2.74, Ea=(2.22,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.4 | +6.6 | +6.7 |
|---|
Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -12.58
S298 (cal/mol*K) = 2.30
G298 (kcal/mol) = -13.26
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2CO(29), HCCO(22); OH(7), H2O(9);
OH(7)+CH2CO(29)=H2O(9)+HCCO(22) 1.120000e+04 2.740 2.220
|
! Library reaction: Unclassified
CH2CO+OH=H2O+HCCO 7.500000e+12 0.000 2.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 197. |
FFCM1(-) |
187. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +6.8 | +6.2 | +5.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.9 | +7.5 | +7.1 | +6.6 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.88e+13,'cm^3/(mol*s)'), n=0.2, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3.32,'kcal/mol'), T0=(1,'K')), alpha=0.782, T3=(208,'K'), T1=(2660,'K'), T2=(6100,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.0 | +6.6 | +6.1 | +5.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +7.1 | +6.8 | +6.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -110.78
S298 (cal/mol*K) = -30.94
G298 (kcal/mol) = -101.56
|
H298 (kcal/mol) = -111.19
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = -101.99
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H(5), C2H4(31); C2H3(30), C2H4(31);
H(5)+C2H3(30)(+M)=C2H4(31)(+M) 3.880e+13 0.200 0.000
Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 1.400e+30 -3.860 3.320 /
TROE/ 7.820e-01 208 2.66e+03 6.1e+03 /
|
! Library reaction: Unclassified
C2H3+H(+M)=C2H4(+M) 6.080e+12 0.270 0.280
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ C2H2(24)/3.00/ CH4(3)/2.00/ C2H4(31)/3.00/ C2H6(32)/3.00/
LOW/ 1.400e+30 -3.860 3.320 /
TROE/ 7.820e-01 207 2.66e+03 6.1e+03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 198. |
FFCM1(-) |
188. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(7.928e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -68.61
S298 (cal/mol*K) = -4.24
G298 (kcal/mol) = -67.35
|
H298 (kcal/mol) = -69.20
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -67.99
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H3(30), C2H2(24); H(5), H2(8);
H(5)+C2H3(30)=H2(8)+C2H2(24) 1.210000e+12 0.000 0.000
|
! Library reaction: Unclassified
C2H3+H=C2H2+H2 7.928000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 199. |
FFCM1(-) |
189. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(4.893e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -24.84
S298 (cal/mol*K) = 1.13
G298 (kcal/mol) = -25.17
|
H298 (kcal/mol) = -24.61
S298 (cal/mol*K) = 0.74
G298 (kcal/mol) = -24.83
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H3(30), H2CC(25); H(5), H2(8);
H(5)+C2H3(30)=H2(8)+H2CC(25) 4.893000e+13 0.000 0.000
|
! Library reaction: Unclassified
C2H3+H=H2+H2CC 6.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 200. |
FFCM1(-) |
190. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -90.29
S298 (cal/mol*K) = -9.22
G298 (kcal/mol) = -87.55
|
H298 (kcal/mol) = -90.94
S298 (cal/mol*K) = -9.17
G298 (kcal/mol) = -88.21
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H3(30), CH2CO(29); O(6), H(5);
O(6)+C2H3(30)=H(5)+CH2CO(29) 3.010000e+13 0.000 0.000
|
! Library reaction: Unclassified
C2H3+O=CH2CO+H 4.800000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 201. |
FFCM1(-) |
192. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -83.17
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -81.11
|
H298 (kcal/mol) = -83.87
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -81.88
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H3(30), C2H2(24); OH(7), H2O(9);
OH(7)+C2H3(30)=H2O(9)+C2H2(24) 2.100000e+13 0.000 0.000
|
! Library reaction: Unclassified
C2H3+OH=C2H2+H2O 3.011000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 204. |
FFCM1(-) |
195. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.5 | +6.4 |
|---|
Arrhenius(A=(3.936e+15,'cm^3/(mol*s)'), n=-0.959, Ea=(0.58,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.5 | +6.3 |
|---|
Arrhenius(A=(1.031e+17,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -87.14
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = -87.40
|
H298 (kcal/mol) = -87.55
S298 (cal/mol*K) = 0.97
G298 (kcal/mol) = -87.84
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H3(30), CH2O(21); O2(4), HCO(16);
O2(4)+C2H3(30)=HCO(16)+CH2O(21) 3.936000e+15 -0.959 0.580
|
! Library reaction: Unclassified
C2H3+O2=CH2O+HCO 1.031000e+17 -1.390 1.010
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 205. |
FFCM1(-) |
194. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.0 | +6.2 | +6.3 |
|---|
Arrhenius(A=(1.849e+09,'cm^3/(mol*s)'), n=0.923, Ea=(0.226,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +5.9 |
|---|
Arrhenius(A=(8.803e+10,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -7.16
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = -5.83
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H3(30), CH2CHO(36); O2(4), O(6);
O2(4)+C2H3(30)=O(6)+CH2CHO(36) 1.849000e+09 0.923 0.226
|
! Library reaction: Unclassified
C2H3+O2=CH2CHO+O 8.803000e+10 0.290 0.011
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 206. |
FFCM1(-) |
193. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +4.5 | +5.0 | +5.4 |
|---|
Arrhenius(A=(44,'cm^3/(mol*s)'), n=2.95, Ea=(0.186,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +5.0 | +5.3 | +5.5 |
|---|
Arrhenius(A=(1.34e+06,'cm^3/(mol*s)'), n=1.61, Ea=(-383.4,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -13.78
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = -13.04
|
H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = -2.16
G298 (kcal/mol) = -13.46
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H3(30), C2H2(24); O2(4), HO2(12);
O2(4)+C2H3(30)=HO2(12)+C2H2(24) 4.400000e+01 2.950 0.186
|
! Library reaction: Unclassified
C2H3+O2=C2H2+HO2 1.340000e+06 1.610 -0.383
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 207. |
FFCM1(-) |
200. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.1 | +7.1 | +7.0 |
|---|
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.765,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.6 | +5.6 | +5.6 |
|---|
Arrhenius(A=(3.92e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -69.49
S298 (cal/mol*K) = -10.01
G298 (kcal/mol) = -66.50
|
H298 (kcal/mol) = -70.04
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -67.15
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H3(30), C2H2(24); CH3(20), CH4(3);
CH3(20)+C2H3(30)=CH4(3)+C2H2(24) 9.000000e+12 0.000 -0.765
|
! Library reaction: Unclassified
C2H3+CH3=C2H2+CH4 3.920000e+11 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 208. |
FFCM1(-) |
180. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -5.4 | +3.5 | +5.9 | +6.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -5.2 | +4.3 | +6.8 | +7.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.43e+15,'s^-1'), n=-0.15, Ea=(45.606,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.44e+29,'cm^3/(mol*s)'), n=-3.79, Ea=(43.577,'kcal/mol'), T0=(1,'K')), alpha=0.796, T3=(100,'K'), T1=(50000,'K'), T2=(34200,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.4 | +5.0 | +4.4 | +3.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.6 | +5.8 | +5.4 | +4.8 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=-0.06, Ea=(8500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+41,'cm^6/(mol^2*s)'), n=-7.64, Ea=(11900,'cal/mol'), T0=(1,'K')), alpha=0.337, T3=(1707,'K'), T1=(3200,'K'), T2=(4131,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = 36.00
S298 (cal/mol*K) = 23.20
G298 (kcal/mol) = 29.08
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2CHO(36), H(5); CH2CHO(36), CH2CO(29);
CH2CHO(36)(+M)=H(5)+CH2CO(29)(+M) 1.430e+15 -0.150 45.606
H2O(9)/6.00/ CH4(3)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ C2H2(24)/3.00/ CH3OH(27)/3.00/ C2H4(31)/3.00/
LOW/ 2.440e+29 -3.790 43.577 /
TROE/ 7.960e-01 100 5e+04 3.42e+04 /
|
! Library reaction: Unclassified
CH2CO+H(+M)=CH2CHO(+M) 3.300e+14 -0.060 8.500
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ C2H2(24)/3.00/ CH4(3)/2.00/ C2H4(31)/3.00/ C2H6(32)/3.00/
LOW/ 3.800e+41 -7.640 11.900 /
TROE/ 3.370e-01 1.71e+03 3.2e+03 4.13e+03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 209. |
FFCM1(-) |
210. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -4.4 | +3.9 | +6.1 | +6.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -4.4 | +4.2 | +6.7 | +7.6 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.93e+12,'s^-1'), n=0.29, Ea=(40.326,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.34e+27,'cm^3/(mol*s)'), n=-3.18, Ea=(33.445,'kcal/mol'), T0=(1,'K')), alpha=0.211, T3=(199,'K'), T1=(2030,'K'), T2=(112000,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.3 | +4.2 | +6.0 | +6.6 |
|---|
Arrhenius(A=(7.8e+41,'s^-1'), n=-9.147, Ea=(46900,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 4.41
S298 (cal/mol*K) = 31.72
G298 (kcal/mol) = -5.04
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2CHO(36), CO(14); CH2CHO(36), CH3(20);
CH2CHO(36)(+M)=CO(14)+CH3(20)(+M) 2.930e+12 0.290 40.326
H2O(9)/6.00/ CH4(3)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ C2H2(24)/3.00/ CH3OH(27)/3.00/ C2H4(31)/3.00/
LOW/ 2.340e+27 -3.180 33.445 /
TROE/ 2.110e-01 199 2.03e+03 1.12e+05 /
|
! Library reaction: Unclassified
CH2CHO=CH3+CO 7.800000e+41 -9.147 46.900
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 210. |
FFCM1(-) |
213. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -11.20
S298 (cal/mol*K) = 10.68
G298 (kcal/mol) = -14.38
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2CHO(36), HCO(16); H(5), CH3(20);
H(5)+CH2CHO(36)=HCO(16)+CH3(20) 2.200000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2CHO+H=CH3+HCO 9.000000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 211. |
FFCM1(-) |
214. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -68.21
S298 (cal/mol*K) = -0.41
G298 (kcal/mol) = -68.09
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2CHO(36), CH2CO(29); H(5), H2(8);
H(5)+CH2CHO(36)=H2(8)+CH2CO(29) 1.100000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2CHO+H=CH2CO+H2 2.000000e+13 0.000 4.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 212. |
FFCM1(-) |
212. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -6.70
S298 (cal/mol*K) = 1.88
G298 (kcal/mol) = -7.26
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2CHO(36), CH3CO(35); H(5), H(5);
H(5)+CH2CHO(36)=H(5)+CH3CO(35) 2.200000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2CHO+H=CH3CO+H 5.000000e+12 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 214. |
FFCM1(-) |
216. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.6 | +6.7 | +6.8 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -82.77
S298 (cal/mol*K) = -3.10
G298 (kcal/mol) = -81.84
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2CHO(36), CH2CO(29); OH(7), H2O(9);
OH(7)+CH2CHO(36)=H2O(9)+CH2CO(29) 1.200000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2CHO+OH=CH2CO+H2O 1.000000e+13 0.000 2.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 216. |
FFCM1(-) |
218. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +4.4 | +4.4 | +4.4 |
|---|
Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.3 | +4.3 | +4.3 |
|---|
Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -48.04
S298 (cal/mol*K) = 32.38
G298 (kcal/mol) = -57.69
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH2CHO(36), CH2O(21); O2(4), OH(7); O2(4), CO(14);
O2(4)+CH2CHO(36)=OH(7)+CO(14)+CH2O(21) 2.300000e+10 0.000 0.000
|
! Library reaction: Unclassified
CH2CHO+O2=CH2O+CO+OH 1.800000e+10 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 217. |
FFCM1(-) |
219. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.9 | +7.6 | +8.3 | +8.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.5 | +8.5 | +9.3 | +9.6 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.07e+12,'s^-1'), n=0.63, Ea=(16.895,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.65e+18,'cm^3/(mol*s)'), n=-0.97, Ea=(14.585,'kcal/mol'), T0=(1,'K')), alpha=0.36, T3=(122,'K'), T1=(50000,'K'), T2=(16900,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.9 | +1.9 | +1.4 | +0.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.7 | +2.8 | +2.4 | +1.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(4.85e+07,'cm^3/(mol*s)'), n=1.65, Ea=(6150,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.8e+30,'cm^6/(mol^2*s)'), n=-5.395, Ea=(8600,'cal/mol'), T0=(1,'K')), alpha=0.258, T3=(598,'K'), T1=(21002,'K'), T2=(1773,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = 11.11
S298 (cal/mol*K) = 29.83
G298 (kcal/mol) = 2.22
|
H298 (kcal/mol) = -11.08
S298 (cal/mol*K) = -29.69
G298 (kcal/mol) = -2.24
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3CO(35), CO(14); CH3CO(35), CH3(20);
CH3CO(35)(+M)=CO(14)+CH3(20)(+M) 1.070e+12 0.630 16.895
H2O(9)/6.00/ CH4(3)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ C2H2(24)/3.00/ CH3OH(27)/3.00/ C2H4(31)/3.00/
LOW/ 5.650e+18 -0.970 14.585 /
TROE/ 3.600e-01 122 5e+04 1.69e+04 /
|
! Library reaction: Unclassified
CH3+CO(+M)=CH3CO(+M) 4.850e+07 1.650 6.150
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ C2H2(24)/3.00/ CH4(3)/2.00/ C2H4(31)/3.00/ C2H6(32)/3.00/
LOW/ 7.800e+30 -5.395 8.600 /
TROE/ 2.580e-01 598 2.1e+04 1.77e+03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 218. |
FFCM1(-) |
220. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.8 | +6.7 | +5.4 | +4.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.9 | +7.4 | +6.4 | +5.4 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5.5,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5130,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.8 | +6.7 | +5.4 | +4.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.9 | +7.4 | +6.4 | +5.4 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5500,'cal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5132,'K'), efficiencies={Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -28.17
G298 (kcal/mol) = -81.03
|
H298 (kcal/mol) = -89.43
S298 (cal/mol*K) = -28.25
G298 (kcal/mol) = -81.01
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H(5), CH3CHO(37); CH3CO(35), CH3CHO(37);
H(5)+CH3CO(35)(+M)=CH3CHO(37)(+M) 9.600e+13 0.000 0.000
H2O(9)/6.00/ CH4(3)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ C2H2(24)/3.00/ CH3OH(27)/3.00/ C2H4(31)/3.00/
LOW/ 3.850e+44 -8.569 5.500 /
TROE/ 1.000e+00 2.9e+03 2.9e+03 5.13e+03 /
|
! Library reaction: Unclassified
CH3CO+H(+M)=CH3CHO(+M) 9.600e+13 0.000 0.000
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ C2H2(24)/3.00/ CH4(3)/2.00/ C2H4(31)/3.00/ C2H6(32)/3.00/
LOW/ 3.850e+44 -8.569 5.500 /
TROE/ 1.000e+00 2.9e+03 2.9e+03 5.13e+03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 219. |
FFCM1(-) |
221. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -4.50
S298 (cal/mol*K) = 8.79
G298 (kcal/mol) = -7.12
|
H298 (kcal/mol) = -4.56
S298 (cal/mol*K) = 8.65
G298 (kcal/mol) = -7.14
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3CO(35), HCO(16); H(5), CH3(20);
H(5)+CH3CO(35)=HCO(16)+CH3(20) 9.600000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH3CO+H=CH3+HCO 9.600000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 220. |
FFCM1(-) |
222. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5.27e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -60.11
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -59.92
|
H298 (kcal/mol) = -60.04
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -59.84
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3CO(35), CH2CO(29); O(6), OH(7);
O(6)+CH3CO(35)=OH(7)+CH2CO(29) 5.270000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH3CO+O=CH2CO+OH 3.900000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 221. |
FFCM1(-) |
223. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.2 | +8.2 | +8.2 | +8.2 |
|---|
Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.2 | +8.2 | +8.2 | +8.2 |
|---|
Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -116.26
S298 (cal/mol*K) = -4.80
G298 (kcal/mol) = -114.83
|
H298 (kcal/mol) = -116.10
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -114.63
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3CO(35), CO2(15); O(6), CH3(20);
O(6)+CH3CO(35)=CO2(15)+CH3(20) 1.580000e+14 0.000 0.000
|
! Library reaction: Unclassified
CH3CO+O=CH3+CO2 1.500000e+14 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 222. |
FFCM1(-) |
224. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -76.07
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -74.58
|
H298 (kcal/mol) = -76.23
S298 (cal/mol*K) = -4.89
G298 (kcal/mol) = -74.78
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3CO(35), CH2CO(29); OH(7), H2O(9);
OH(7)+CH3CO(35)=H2O(9)+CH2CO(29) 1.200000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH3CO+OH=CH2CO+H2O 1.200000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 223. |
FFCM1(-) |
225. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 11.11
S298 (cal/mol*K) = 29.83
G298 (kcal/mol) = 2.22
|
H298 (kcal/mol) = 11.08
S298 (cal/mol*K) = 29.69
G298 (kcal/mol) = 2.24
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3CO(35), CO(14); OH(7), OH(7); OH(7), CH3(20);
OH(7)+CH3CO(35)=OH(7)+CO(14)+CH3(20) 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH3CO+OH=CH3+CO+OH 3.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 224. |
FFCM1(-) |
226. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -50.56
S298 (cal/mol*K) = 23.04
G298 (kcal/mol) = -57.43
|
H298 (kcal/mol) = -50.58
S298 (cal/mol*K) = 22.69
G298 (kcal/mol) = -57.34
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3CO(35), CO2(15); HO2(12), OH(7); HO2(12), CH3(20);
HO2(12)+CH3CO(35)=OH(7)+CO2(15)+CH3(20) 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH3CO+HO2=CH3+CO2+OH 3.000000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 228. |
FFCM1(-) |
228. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -20.1 | -1.8 | +3.8 | +5.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -20.1 | -1.8 | +4.2 | +6.7 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(2.18e+22,'s^-1'), n=-1.74, Ea=(86.364,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.15e+58,'cm^3/(mol*s)'), n=-11.3, Ea=(95.922,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}, comment="""Warning: SRI parameters from chemkin file ignored on import.""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.2 | +6.7 | +5.7 | +4.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.2 | +7.0 | +6.4 | +5.6 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+48,'cm^6/(mol^2*s)'), n=-9.588, Ea=(5100,'cal/mol'), T0=(1,'K')), alpha=0.6173, T3=(13.08,'K'), T1=(2078,'K'), T2=(5093,'K'), efficiencies={Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = 84.92
S298 (cal/mol*K) = 36.96
G298 (kcal/mol) = 73.90
|
H298 (kcal/mol) = -84.87
S298 (cal/mol*K) = -36.90
G298 (kcal/mol) = -73.87
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3CHO(37), HCO(16); CH3CHO(37), CH3(20);
! Warning: SRI parameters from chemkin file ignored on import.
CH3CHO(37)(+M)=HCO(16)+CH3(20)(+M) 2.180e+22 -1.740 86.364
H2O(9)/6.00/ CH4(3)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ C2H2(24)/3.00/ CH3OH(27)/3.00/ C2H4(31)/3.00/
LOW/ 9.150e+58 -11.300 95.922 /
|
! Library reaction: Unclassified
CH3+HCO(+M)=CH3CHO(+M) 1.800e+13 0.000 0.000
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ C2H2(24)/3.00/ CH4(3)/2.00/ C2H4(31)/3.00/ C2H6(32)/3.00/
LOW/ 2.200e+48 -9.588 5.100 /
TROE/ 6.173e-01 13.1 2.08e+03 5.09e+03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 230. |
FFCM1(-) |
229. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +6.3 | +6.6 | +6.9 |
|---|
Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2.405,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.6 | +6.9 | +7.2 |
|---|
Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -14.79
S298 (cal/mol*K) = 4.57
G298 (kcal/mol) = -16.15
|
H298 (kcal/mol) = -14.77
S298 (cal/mol*K) = 4.65
G298 (kcal/mol) = -16.16
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3CHO(37), CH3CO(35); H(5), H2(8);
H(5)+CH3CHO(37)=H2(8)+CH3CO(35) 2.050000e+09 1.160 2.405
|
! Library reaction: Unclassified
CH3CHO+H=CH3CO+H2 4.100000e+09 1.160 2.400
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 232. |
FFCM1(-) |
231. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.1 | +6.2 | +6.3 |
|---|
Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1.808,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.4 | +6.5 | +6.6 |
|---|
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -13.39
S298 (cal/mol*K) = 6.22
G298 (kcal/mol) = -15.24
|
H298 (kcal/mol) = -13.25
S298 (cal/mol*K) = 6.25
G298 (kcal/mol) = -15.11
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3CHO(37), CH3CO(35); O(6), OH(7);
O(6)+CH3CHO(37)=OH(7)+CH3CO(35) 2.920000e+12 0.000 1.808
|
! Library reaction: Unclassified
CH3CHO+O=CH3CO+OH 5.800000e+12 0.000 1.800
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 233. |
FFCM1(-) |
232. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.9 | +7.1 |
|---|
Arrhenius(A=(2.69e+08,'cm^3/(mol*s)'), n=1.35, Ea=(-1.574,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.9 | +6.9 |
|---|
Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -29.34
S298 (cal/mol*K) = 1.88
G298 (kcal/mol) = -29.90
|
H298 (kcal/mol) = -29.44
S298 (cal/mol*K) = 2.06
G298 (kcal/mol) = -30.05
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3CHO(37), CH3CO(35); OH(7), H2O(9);
OH(7)+CH3CHO(37)=H2O(9)+CH3CO(35) 2.690000e+08 1.350 -1.574
|
! Library reaction: Unclassified
CH3CHO+OH=CH3CO+H2O 2.350000e+10 0.730 -1.110
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 234. |
FFCM1(-) |
235. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.6 | -1.6 | +1.5 | +3.2 |
|---|
Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(37.56,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.6 | -1.1 | +1.8 | +3.2 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(39100,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 40.05
S298 (cal/mol*K) = 6.34
G298 (kcal/mol) = 38.16
|
H298 (kcal/mol) = 40.33
S298 (cal/mol*K) = 6.56
G298 (kcal/mol) = 38.37
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3CHO(37), CH3CO(35); O2(4), HO2(12);
O2(4)+CH3CHO(37)=HO2(12)+CH3CO(35) 1.200000e+05 2.500 37.560
|
! Library reaction: Unclassified
CH3CHO+O2=CH3CO+HO2 3.000000e+13 0.000 39.100
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 235. |
FFCM1(-) |
227. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +3.6 | +4.3 | +4.6 |
|---|
Arrhenius(A=(1.3877e+06,'m^3/(mol*s)'), n=-0.112074, Ea=(43.0758,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.25717, dn = +|- 0.0302981, dEa = +|- 0.158392 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.9 | +5.1 | +5.8 |
|---|
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(10.2,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +3.5 | +4.1 | +4.4 |
|---|
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 2.49
S298 (cal/mol*K) = 1.92
G298 (kcal/mol) = 1.92
|
H298 (kcal/mol) = -1.85
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = -1.22
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3CHO(37), CH3CO(35); HO2(12), H2O2(13);
HO2(12)+CH3CHO(37)=H2O2(13)+CH3CO(35) 4.100000e+04 2.500 10.200
|
! Library reaction: Unclassified
CH3CO+H2O2=CH3CHO+HO2 1.800000e+11 0.000 8.226
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 236. |
FFCM1(-) |
233. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.6 | +4.5 | +5.2 | +5.6 |
|---|
Arrhenius(A=(2.72e+06,'cm^3/(mol*s)'), n=1.77, Ea=(5.92,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.6 | +5.7 | +6.5 |
|---|
Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = -15.30
|
H298 (kcal/mol) = -15.61
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -15.31
|
| ! Library reaction: FFCM1(-)
! Flux pairs: CH3CHO(37), CH3CO(35); CH3(20), CH4(3);
CH3(20)+CH3CHO(37)=CH4(3)+CH3CO(35) 2.720000e+06 1.770 5.920
|
! Library reaction: Unclassified
CH3+CH3CHO=CH3CO+CH4 2.000000e-06 5.600 2.460
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 237. |
FFCM1(-) |
248. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -22.5 | -3.6 | +1.6 | +3.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -22.5 | -3.4 | +2.4 | +4.9 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(3.985e+15,'s^-1'), n=0, Ea=(87.06,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.71e+16,'cm^3/(mol*s)'), n=0, Ea=(67.816,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.01}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -24.2 | -4.9 | +1.1 | +3.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -24.1 | -4.7 | +1.6 | +4.4 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.2e+13,'s^-1'), n=0.44, Ea=(88770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.8e+51,'cm^3/(mol*s)'), n=-9.31, Ea=(99860,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = 85.94
S298 (cal/mol*K) = 32.08
G298 (kcal/mol) = 76.38
|
H298 (kcal/mol) = 86.59
S298 (cal/mol*K) = 31.64
G298 (kcal/mol) = 77.16
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H4(31), H2(8); C2H4(31), H2CC(25);
C2H4(31)(+M)=H2(8)+H2CC(25)(+M) 3.985e+15 0.000 87.060
Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.01/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 3.710e+16 0.000 67.816 /
|
! Library reaction: Unclassified
C2H4(+M)=H2+H2CC(+M) 3.200e+13 0.440 88.770
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 2.800e+51 -9.310 99.860 /
TROE/ 7.345e-01 180 1.04e+03 5.42e+03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 238. |
FFCM1(-) |
249. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.4 | +6.4 | +6.0 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.4 | +6.8 | +6.6 | +6.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.232e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1.355,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.9e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5.769,'kcal/mol'), T0=(1,'K')), alpha=1.569, T3=(-9150,'K'), T1=(299,'K'), T2=(152,'K'), efficiencies={Molecule(smiles="O"): 4.92, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="N#N"): 0.86}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.5 | +6.8 | +6.2 | +5.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.5 | +7.1 | +7.0 | +6.4 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.367e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.027e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(9147,'K'), T2=(-152.4,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -35.65
S298 (cal/mol*K) = -20.55
G298 (kcal/mol) = -29.52
|
H298 (kcal/mol) = -36.29
S298 (cal/mol*K) = -20.77
G298 (kcal/mol) = -30.10
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H(5), C2H5(33); C2H4(31), C2H5(33);
H(5)+C2H4(31)(+M)=C2H5(33)(+M) 1.232e+09 1.463 1.355
Ar(10)/0.70/ N2/0.86/ H2O(9)/4.92/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 2.900e+39 -6.642 5.769 /
TROE/ 1.569e+00 -9.15e+03 299 152 /
|
! Library reaction: Unclassified
C2H4+H(+M)=C2H5(+M) 1.367e+09 1.463 1.355
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 2.027e+39 -6.642 5.769 /
TROE/ -5.690e-01 299 9.15e+03 -152 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 239. |
FFCM1(-) |
250. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.2 | +4.7 | +6.2 | +7.1 |
|---|
Arrhenius(A=(220.1,'cm^3/(mol*s)'), n=3.62, Ea=(11.27,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.2 | +4.6 | +5.9 | +6.6 |
|---|
Arrhenius(A=(5.07e+07,'cm^3/(mol*s)'), n=1.9, Ea=(12950,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 6.57
S298 (cal/mol*K) = 7.34
G298 (kcal/mol) = 4.39
|
H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = 7.30
G298 (kcal/mol) = 4.81
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H4(31), C2H3(30); H(5), H2(8);
H(5)+C2H4(31)=H2(8)+C2H3(30) 2.201000e+02 3.620 11.270
|
! Library reaction: Unclassified
C2H4+H=C2H3+H2 5.070000e+07 1.900 12.950
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 240. |
FFCM1(-) |
252. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.5 | +6.9 | +7.1 |
|---|
Arrhenius(A=(8.355e+06,'cm^3/(mol*s)'), n=1.88, Ea=(0.183,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.1 | +6.5 | +6.7 |
|---|
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -26.71
S298 (cal/mol*K) = 9.21
G298 (kcal/mol) = -29.46
|
H298 (kcal/mol) = -26.95
S298 (cal/mol*K) = 9.07
G298 (kcal/mol) = -29.66
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H4(31), HCO(16); O(6), CH3(20);
O(6)+C2H4(31)=HCO(16)+CH3(20) 8.355000e+06 1.880 0.183
|
! Library reaction: Unclassified
C2H4+O=CH3+HCO 4.800000e+06 1.830 0.220
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 242. |
FFCM1(-) |
253. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.9 | +6.4 | +6.7 |
|---|
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.62, Ea=(0.459,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +5.0 | +5.4 | +5.6 |
|---|
Arrhenius(A=(384000,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -4.64
S298 (cal/mol*K) = 8.05
G298 (kcal/mol) = -7.04
|
H298 (kcal/mol) = -4.28
S298 (cal/mol*K) = 7.84
G298 (kcal/mol) = -6.62
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H4(31), CH2O(21); O(6), CH2(T)(19);
O(6)+C2H4(31)=CH2(T)(19)+CH2O(21) 1.400000e+04 2.620 0.459
|
! Library reaction: Unclassified
C2H4+O=CH2+CH2O 3.840000e+05 1.830 0.220
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 243. |
FFCM1(-) |
254. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.1 | +6.7 | +7.2 |
|---|
Arrhenius(A=(21440,'cm^3/(mol*s)'), n=2.745, Ea=(2.216,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +6.6 | +7.1 | +7.5 |
|---|
Arrhenius(A=(1.335e+07,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -7.99
S298 (cal/mol*K) = 4.65
G298 (kcal/mol) = -9.37
|
H298 (kcal/mol) = -7.68
S298 (cal/mol*K) = 4.71
G298 (kcal/mol) = -9.08
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H4(31), C2H3(30); OH(7), H2O(9);
OH(7)+C2H4(31)=H2O(9)+C2H3(30) 2.144000e+04 2.745 2.216
|
! Library reaction: Unclassified
C2H4+OH=C2H3+H2O 1.335000e+07 2.000 2.500
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 247. |
FFCM1(-) |
261. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.3 | +2.8 | +4.3 | +5.1 |
|---|
Arrhenius(A=(6.02e+07,'cm^3/(mol*s)'), n=1.56, Ea=(16.63,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.3 | +4.4 | +5.0 |
|---|
Arrhenius(A=(227000,'cm^3/(mol*s)'), n=2, Ea=(9200,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 5.70
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = 5.23
|
H298 (kcal/mol) = 6.15
S298 (cal/mol*K) = 1.66
G298 (kcal/mol) = 5.66
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H4(31), C2H3(30); CH3(20), CH4(3);
CH3(20)+C2H4(31)=CH4(3)+C2H3(30) 6.020000e+07 1.560 16.630
|
! Library reaction: Unclassified
C2H4+CH3=C2H3+CH4 2.270000e+05 2.000 9.200
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 248. |
FFCM1(-) |
264. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -18.4 | -5.3 | -0.9 | +1.3 |
|---|
Arrhenius(A=(7.1e+13,'cm^3/(mol*s)'), n=0, Ea=(60.01,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -18.9 | -5.7 | -1.2 | +1.0 |
|---|
Arrhenius(A=(4.22e+13,'cm^3/(mol*s)'), n=0, Ea=(60800,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 61.41
S298 (cal/mol*K) = 9.11
G298 (kcal/mol) = 58.69
|
H298 (kcal/mol) = 62.09
S298 (cal/mol*K) = 9.21
G298 (kcal/mol) = 59.35
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H4(31), C2H3(30); O2(4), HO2(12);
O2(4)+C2H4(31)=HO2(12)+C2H3(30) 7.100000e+13 0.000 60.010
|
! Library reaction: Unclassified
C2H4+O2=C2H3+HO2 4.220000e+13 0.000 60.800
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 249. |
FFCM1(-) |
267. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +7.4 | +6.6 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.3 | +7.9 | +7.4 | +6.7 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1.58,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6.685,'kcal/mol'), T0=(1,'K')), alpha=0.842, T3=(125,'K'), T1=(2220,'K'), T2=(6880,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +7.4 | +6.6 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.3 | +7.9 | +7.4 | +6.7 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -101.06
S298 (cal/mol*K) = -31.82
G298 (kcal/mol) = -91.58
|
H298 (kcal/mol) = -100.50
S298 (cal/mol*K) = -31.69
G298 (kcal/mol) = -91.06
|
| ! Library reaction: FFCM1(-)
! Flux pairs: H(5), C2H6(32); C2H5(33), C2H6(32);
H(5)+C2H5(33)(+M)=C2H6(32)(+M) 5.210e+17 -0.990 1.580
Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/
LOW/ 1.990e+41 -7.080 6.685 /
TROE/ 8.420e-01 125 2.22e+03 6.88e+03 /
|
! Library reaction: Unclassified
C2H5+H(+M)=C2H6(+M) 5.210e+17 -0.990 1.580
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 1.990e+41 -7.080 6.685 /
TROE/ 8.422e-01 125 2.22e+03 6.88e+03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 250. |
FFCM1(-) |
268. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -68.56
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -67.65
|
H298 (kcal/mol) = -67.91
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -67.07
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H5(33), C2H4(31); H(5), H2(8);
H(5)+C2H5(33)=H2(8)+C2H4(31) 1.810000e+12 0.000 0.000
|
! Library reaction: Unclassified
C2H5+H=C2H4+H2 2.000000e+12 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 251. |
FFCM1(-) |
269. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4.42e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.604e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -79.50
S298 (cal/mol*K) = 0.98
G298 (kcal/mol) = -79.79
|
H298 (kcal/mol) = -78.76
S298 (cal/mol*K) = 1.10
G298 (kcal/mol) = -79.08
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H5(33), CH2O(21); O(6), CH3(20);
O(6)+C2H5(33)=CH2O(21)+CH3(20) 4.420000e+13 0.000 0.000
|
! Library reaction: Unclassified
C2H5+O=CH2O+CH3 1.604000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 252. |
FFCM1(-) |
270. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(5.89e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -75.99
S298 (cal/mol*K) = -7.21
G298 (kcal/mol) = -73.84
|
H298 (kcal/mol) = -75.53
S298 (cal/mol*K) = -7.05
G298 (kcal/mol) = -73.43
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H5(33), CH3CHO(37); O(6), H(5);
O(6)+C2H5(33)=H(5)+CH3CHO(37) 5.890000e+13 0.000 0.000
|
! Library reaction: Unclassified
C2H5+O=CH3CHO+H 8.020000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 254. |
FFCM1(-) |
271. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +4.8 | +4.9 | +4.9 |
|---|
Arrhenius(A=(1.355e+07,'cm^3/(mol*s)'), n=1.09, Ea=(-1.975,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.3 | +4.3 | +4.3 |
|---|
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -13.72
S298 (cal/mol*K) = -1.28
G298 (kcal/mol) = -13.34
|
H298 (kcal/mol) = -12.81
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = -12.54
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H5(33), C2H4(31); O2(4), HO2(12);
O2(4)+C2H5(33)=HO2(12)+C2H4(31) 1.355000e+07 1.090 -1.975
|
! Library reaction: Unclassified
C2H5+O2=C2H4+HO2 2.000000e+10 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 258. |
FFCM1(-) |
279. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +6.1 | +7.0 | +7.5 |
|---|
Arrhenius(A=(1.133e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7.53,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +6.1 | +7.0 | +7.5 |
|---|
Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -3.14
S298 (cal/mol*K) = 8.21
G298 (kcal/mol) = -5.59
|
H298 (kcal/mol) = -3.70
S298 (cal/mol*K) = 8.09
G298 (kcal/mol) = -6.11
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H6(32), C2H5(33); H(5), H2(8);
H(5)+C2H6(32)=H2(8)+C2H5(33) 1.133000e+08 1.900 7.530
|
! Library reaction: Unclassified
C2H6+H=C2H5+H2 1.150000e+08 1.900 7.530
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 259. |
FFCM1(-) |
280. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +6.4 | +7.3 | +7.9 |
|---|
Arrhenius(A=(176300,'cm^3/(mol*s)'), n=2.8, Ea=(5.803,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.5 | +7.2 | +7.7 |
|---|
Arrhenius(A=(8.98e+07,'cm^3/(mol*s)'), n=1.92, Ea=(5690,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -1.74
S298 (cal/mol*K) = 9.86
G298 (kcal/mol) = -4.68
|
H298 (kcal/mol) = -2.18
S298 (cal/mol*K) = 9.69
G298 (kcal/mol) = -5.07
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H6(32), C2H5(33); O(6), OH(7);
O(6)+C2H6(32)=OH(7)+C2H5(33) 1.763000e+05 2.800 5.803
|
! Library reaction: Unclassified
C2H6+O=C2H5+OH 8.980000e+07 1.920 5.690
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 260. |
FFCM1(-) |
281. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.8 | +7.2 | +7.5 |
|---|
Arrhenius(A=(9.463e+06,'cm^3/(mol*s)'), n=2, Ea=(0.994,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.7 | +7.2 | +7.5 |
|---|
Arrhenius(A=(3.54e+06,'cm^3/(mol*s)'), n=2.12, Ea=(870,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -17.70
S298 (cal/mol*K) = 5.52
G298 (kcal/mol) = -19.34
|
H298 (kcal/mol) = -18.37
S298 (cal/mol*K) = 5.50
G298 (kcal/mol) = -20.01
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H6(32), C2H5(33); OH(7), H2O(9);
OH(7)+C2H6(32)=H2O(9)+C2H5(33) 9.463000e+06 2.000 0.994
|
! Library reaction: Unclassified
C2H6+OH=C2H5+H2O 3.540000e+06 2.120 0.870
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 262. |
FFCM1(-) |
282. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.7 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.66,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = -20.09
|
H298 (kcal/mol) = -19.24
S298 (cal/mol*K) = 5.42
G298 (kcal/mol) = -20.85
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H6(32), C2H5(33); CH2(S)(26), CH3(20);
CH2(S)(26)+C2H6(32)=CH3(20)+C2H5(33) 3.300000e+13 0.000 -0.660
|
! Library reaction: Unclassified
C2H6+CH2*=C2H5+CH3 4.000000e+13 0.000 -0.550
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 263. |
FFCM1(-) |
283. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.6 | +4.1 | +5.7 | +6.5 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(5.6e+10,'cm^3/(mol*s)'), n=0, Ea=(9.42,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(8.299e+14,'cm^3/(mol*s)'), n=0, Ea=(22.26,'kcal/mol'), T0=(1,'K'))]) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.7 | +4.8 | +5.4 |
|---|
Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -4.02
S298 (cal/mol*K) = 2.43
G298 (kcal/mol) = -4.74
|
H298 (kcal/mol) = -4.54
S298 (cal/mol*K) = 2.45
G298 (kcal/mol) = -5.27
|
| ! Library reaction: FFCM1(-)
CH3(20)+C2H6(32)=CH4(3)+C2H5(33) 5.600000e+10 0.000 9.420
DUPLICATE
! Library reaction: FFCM1(-)
CH3(20)+C2H6(32)=CH4(3)+C2H5(33) 8.299000e+14 0.000 22.260
DUPLICATE
|
! Library reaction: Unclassified
C2H6+CH3=C2H5+CH4 6.140000e+06 1.740 10.450
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 265. |
FFCM1(-) |
272. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.8 | -3.5 | +0.2 | +2.1 |
|---|
Arrhenius(A=(6.18254e+07,'m^3/(mol*s)'), n=-0.0166116, Ea=(215.62,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.18567, dn = +|- 0.0225463, dEa = +|- 0.117867 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.9 | -3.4 | +0.6 | +2.7 |
|---|
Arrhenius(A=(729000,'cm^3/(mol*s)'), n=2.5, Ea=(49.16,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 51.70
S298 (cal/mol*K) = 9.98
G298 (kcal/mol) = 48.72
|
H298 (kcal/mol) = -51.40
S298 (cal/mol*K) = -10.00
G298 (kcal/mol) = -48.42
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H6(32), C2H5(33); O2(4), HO2(12);
O2(4)+C2H6(32)=HO2(12)+C2H5(33) 7.290000e+05 2.500 49.160
|
! Library reaction: Unclassified
C2H5+HO2=C2H6+O2 3.000000e+11 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 266. |
FFCM1(-) |
275. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.9 | +2.2 | +3.3 | +3.8 |
|---|
Arrhenius(A=(37928.6,'m^3/(mol*s)'), n=0.22665, Ea=(58.1162,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.18941, dn = +|- 0.0229631, dEa = +|- 0.120046 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.6 | +2.9 | +4.5 | +5.5 |
|---|
Arrhenius(A=(110000,'cm^3/(mol*s)'), n=2.5, Ea=(16.85,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +3.7 | +3.8 | +3.8 |
|---|
Arrhenius(A=(8.7e+09,'cm^3/(mol*s)'), n=0, Ea=(974,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 14.13
S298 (cal/mol*K) = 5.57
G298 (kcal/mol) = 12.47
|
H298 (kcal/mol) = -12.92
S298 (cal/mol*K) = -5.57
G298 (kcal/mol) = -11.26
|
| ! Library reaction: FFCM1(-)
! Flux pairs: C2H6(32), C2H5(33); HO2(12), H2O2(13);
HO2(12)+C2H6(32)=H2O2(13)+C2H5(33) 1.100000e+05 2.500 16.850
|
! Library reaction: Unclassified
C2H5+H2O2=C2H6+HO2 8.700000e+09 0.000 0.974
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 283. |
R_Recombination |
211. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.1 | +8.1 | +8.1 | +8.1 |
|---|
Arrhenius(A=(7.82867e+13,'cm^3/(mol*s)'), n=0.063, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN Total Standard Deviation in ln(k): 0.987289785558
Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN]
Euclidian distance = 0
family: R_Recombination""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.2 | +5.9 | +4.7 | +3.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.8 | +6.8 | +5.7 | +4.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.2e+39,'cm^6/(mol^2*s)'), n=-7.297, Ea=(4700,'cal/mol'), T0=(1,'K')), alpha=0.55, T3=(8900,'K'), T1=(4350,'K'), T2=(7244,'K'), efficiencies={Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -96.12
S298 (cal/mol*K) = -26.29
G298 (kcal/mol) = -88.29
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: R_Recombination
! Flux pairs: CH2CHO(36), CH3CHO(37); H(5), CH3CHO(37);
! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN
! Total Standard Deviation in ln(k): 0.987289785558
! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN]
! Euclidian distance = 0
! family: R_Recombination
H(5)+CH2CHO(36)=CH3CHO(37) 7.828670e+13 0.063 0.000
|
! Library reaction: Unclassified
CH2CHO+H(+M)=CH3CHO(+M) 1.000e+14 0.000 0.000
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ C2H2(24)/3.00/ CH4(3)/2.00/ C2H4(31)/3.00/ C2H6(32)/3.00/
LOW/ 5.200e+39 -7.297 4.700 /
TROE/ 5.500e-01 8.9e+03 4.35e+03 7.24e+03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 285. |
H_Abstraction |
251. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.8 | +0.8 | +3.2 | +4.4 |
|---|
Arrhenius(A=(1.512e+07,'cm^3/(mol*s)'), n=1.91, Ea=(27.82,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 342 C2H4 + O_rad <=> HO + C2H3 in H_Abstraction/training
This reaction matched rate rule [Cd/H2/NonDeC;O_atom_triplet]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +6.5 | +7.1 | +7.5 |
|---|
Arrhenius(A=(4.158e+07,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 7.97
S298 (cal/mol*K) = 8.99
G298 (kcal/mol) = 5.29
|
H298 (kcal/mol) = 8.51
S298 (cal/mol*K) = 8.89
G298 (kcal/mol) = 5.86
|
| ! Template reaction: H_Abstraction
! Matched reaction 342 C2H4 + O_rad <=> HO + C2H3 in H_Abstraction/training
! This reaction matched rate rule [Cd/H2/NonDeC;O_atom_triplet]
! family: H_Abstraction
O(6)+C2H4(31)=OH(7)+C2H3(30) 1.512000e+07 1.910 27.820
|
! Library reaction: Unclassified
C2H4+O=C2H3+OH 4.158000e+07 1.900 3.740
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 286. |
Disproportionation |
215. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 214 [CH2]CDO_r423 + O <=> HO-2 + CDCDO_p23 in Disproportionation/training
This reaction matched rate rule [O_atom_triplet;Cdpri_Orad]
family: Disproportionation""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -66.81
S298 (cal/mol*K) = 1.25
G298 (kcal/mol) = -67.18
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: Disproportionation
! Matched reaction 214 [CH2]CDO_r423 + O <=> HO-2 + CDCDO_p23 in Disproportionation/training
! This reaction matched rate rule [O_atom_triplet;Cdpri_Orad]
! family: Disproportionation
O(6)+CH2CHO(36)=OH(7)+CH2CO(29) 2.000000e+13 0.000 4.000
|
! Library reaction: Unclassified
CH2CHO+O=CH2CO+OH 2.000000e+13 0.000 4.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 292. |
Disproportionation |
217. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +5.1 | +5.1 | +5.1 |
|---|
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 216 [CH2]CDO_r423 + O2 <=> HO2 + CDCDO_p23 in Disproportionation/training
This reaction matched rate rule [O2b;Cdpri_Orad]
family: Disproportionation""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +5.1 | +5.1 | +5.1 |
|---|
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -13.37
S298 (cal/mol*K) = 1.36
G298 (kcal/mol) = -13.78
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: Disproportionation
! Matched reaction 216 [CH2]CDO_r423 + O2 <=> HO2 + CDCDO_p23 in Disproportionation/training
! This reaction matched rate rule [O2b;Cdpri_Orad]
! family: Disproportionation
O2(4)+CH2CHO(36)=HO2(12)+CH2CO(29) 1.400000e+11 0.000 0.000
|
! Library reaction: Unclassified
CH2CHO+O2=CH2CO+HO2 1.400000e+11 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 294. |
H_Abstraction |
197. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.2 | +4.2 | +4.1 |
|---|
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-0.596,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42647 C2H3 + H2O2 <=> C2H4_p23 + HO2_p1 in H_Abstraction/training
This reaction matched rate rule [Cd/H2/NonDeC;O_rad/NonDeO]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.2 | +4.2 | +4.1 |
|---|
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -23.85
S298 (cal/mol*K) = -4.69
G298 (kcal/mol) = -22.45
|
H298 (kcal/mol) = -23.62
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -22.19
|
| ! Template reaction: H_Abstraction
! Matched reaction 42647 C2H3 + H2O2 <=> C2H4_p23 + HO2_p1 in H_Abstraction/training
! This reaction matched rate rule [Cd/H2/NonDeC;O_rad/NonDeO]
! family: H_Abstraction
H2O2(13)+C2H3(30)=HO2(12)+C2H4(31) 1.210000e+10 0.000 -0.596
|
! Library reaction: Unclassified
C2H3+H2O2=C2H4+HO2 1.210000e+10 0.000 -0.596
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 302. |
Disproportionation |
273. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 221 C2H5 + HO2-2 <=> H2O2 + C2H4 in Disproportionation/training
This reaction matched rate rule [O_rad/NonDeO;Cmethyl_Csrad]
family: Disproportionation""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -51.29
S298 (cal/mol*K) = -5.70
G298 (kcal/mol) = -49.59
|
H298 (kcal/mol) = -51.29
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -49.69
|
| ! Template reaction: Disproportionation
! Flux pairs: HO2(12), H2O2(13); C2H5(33), C2H4(31);
! Matched reaction 221 C2H5 + HO2-2 <=> H2O2 + C2H4 in Disproportionation/training
! This reaction matched rate rule [O_rad/NonDeO;Cmethyl_Csrad]
! family: Disproportionation
HO2(12)+C2H5(33)=H2O2(13)+C2H4(31) 3.000000e+11 0.000 0.000
|
! Library reaction: Unclassified
C2H5+HO2=C2H4+H2O2 3.000000e+11 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 309. |
CO_Disproportionation |
198. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 6 HCO + C2H3 <=> CO + C2H4 in CO_Disproportionation/training
This reaction matched rate rule [Cd_pri_rad;HCO]
family: CO_Disproportionation""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -95.16
S298 (cal/mol*K) = -9.90
G298 (kcal/mol) = -92.21
|
H298 (kcal/mol) = -95.55
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -92.61
|
| ! Template reaction: CO_Disproportionation
! Flux pairs: C2H3(30), C2H4(31); HCO(16), CO(14);
! Matched reaction 6 HCO + C2H3 <=> CO + C2H4 in CO_Disproportionation/training
! This reaction matched rate rule [Cd_pri_rad;HCO]
! family: CO_Disproportionation
HCO(16)+C2H3(30)=CO(14)+C2H4(31) 9.033000e+13 0.000 0.000
|
! Library reaction: Unclassified
C2H3+HCO=C2H4+CO 9.033000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 352. |
Disproportionation |
209. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 212 C2H3-2 + C2H3 <=> C2H4-2 + C2H2_1 in Disproportionation/training
This reaction matched rate rule [Cd_pri_rad;Cds/H2_d_Crad]
family: Disproportionation""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -75.19
S298 (cal/mol*K) = -11.57
G298 (kcal/mol) = -71.74
|
H298 (kcal/mol) = -76.19
S298 (cal/mol*K) = -11.36
G298 (kcal/mol) = -72.80
|
| ! Template reaction: Disproportionation
! Matched reaction 212 C2H3-2 + C2H3 <=> C2H4-2 + C2H2_1 in Disproportionation/training
! This reaction matched rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! family: Disproportionation
C2H3(30)+C2H3(30)=C2H2(24)+C2H4(31) 9.600000e+11 0.000 0.000
|
! Library reaction: Unclassified
C2H3+C2H3=C2H2+C2H4 9.600000e+11 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 393. |
H_Abstraction |
156. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.1 | +3.0 | +4.9 | +5.8 |
|---|
Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(29.605,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42641 O_rad + C2H2 <=> OH_p23 + C2H-3 in H_Abstraction/training
This reaction matched rate rule [Ct/H/NonDeC;O_atom_triplet]
family: H_Abstraction
Ea raised from 121.1 to 123.9 kJ/mol to match endothermicity of reaction.""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.8 | +3.1 | +5.0 | +5.8 |
|---|
Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(28950,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 30.36
S298 (cal/mol*K) = 9.38
G298 (kcal/mol) = 27.56
|
H298 (kcal/mol) = 30.20
S298 (cal/mol*K) = 8.38
G298 (kcal/mol) = 27.71
|
| ! Template reaction: H_Abstraction
! Matched reaction 42641 O_rad + C2H2 <=> OH_p23 + C2H-3 in H_Abstraction/training
! This reaction matched rate rule [Ct/H/NonDeC;O_atom_triplet]
! family: H_Abstraction
! Ea raised from 121.1 to 123.9 kJ/mol to match endothermicity of reaction.
O(6)+C2H2(24)=OH(7)+C2H(23) 4.600000e+19 -1.410 29.605
|
! Library reaction: Unclassified
C2H2+O=C2H+OH 4.600000e+19 -1.410 28.950
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 500. |
R_Addition_MultipleBond |
262. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.6 | +5.5 | +6.0 |
|---|
Arrhenius(A=(41800,'cm^3/(mol*s)'), n=2.41, Ea=(5.63,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 219 CH3 + C2H4 <=> C3H7 in R_Addition_MultipleBond/training
This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-HHH]
family: R_Addition_MultipleBond""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +3.8 | +4.4 | +4.7 |
|---|
Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -23.37
S298 (cal/mol*K) = -29.39
G298 (kcal/mol) = -14.61
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: R_Addition_MultipleBond
! Flux pairs: CH3(20), C3H7(198); C2H4(31), C3H7(198);
! Matched reaction 219 CH3 + C2H4 <=> C3H7 in R_Addition_MultipleBond/training
! This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-HHH]
! family: R_Addition_MultipleBond
CH3(20)+C2H4(31)=C3H7(198) 4.180000e+04 2.410 5.630
|
! Library reaction: Unclassified
C2H4+CH3=nC3H7 3.300000e+11 0.000 7.700
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 505. |
R_Addition_MultipleBond |
173. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.9 | +5.8 | +6.3 |
|---|
Arrhenius(A=(133800,'cm^3/(mol*s)'), n=2.41, Ea=(6.77,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2253 C2H2 + CH3 <=> C3H5-2 in R_Addition_MultipleBond/training
This reaction matched rate rule [Ct-H_Ct-H;CsJ-HHH]
family: R_Addition_MultipleBond""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +3.3 | +2.9 | +2.4 |
|---|
Arrhenius(A=(3.2e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(13300,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -25.75
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = -17.02
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: R_Addition_MultipleBond
! Flux pairs: CH3(20), C3H5(195); C2H2(24), C3H5(195);
! Matched reaction 2253 C2H2 + CH3 <=> C3H5-2 in R_Addition_MultipleBond/training
! This reaction matched rate rule [Ct-H_Ct-H;CsJ-HHH]
! family: R_Addition_MultipleBond
CH3(20)+C2H2(24)=C3H5(195) 1.338000e+05 2.410 6.770
|
! Library reaction: Unclassified
C2H2+CH3=CH3CHCH 3.200000e+35 -7.760 13.300
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 524. |
R_Addition_MultipleBond |
315. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +7.0 | +7.6 | +7.9 |
|---|
Arrhenius(A=(6.92e+08,'cm^3/(mol*s)'), n=1.64, Ea=(3.4,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2701 H + C3H4-4 <=> C3H5-5 in R_Addition_MultipleBond/training
This reaction matched rate rule [Ct-Cs_Ct-H;HJ]
family: R_Addition_MultipleBond""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +4.6 | +3.9 | +3.3 |
|---|
Arrhenius(A=(5.5e+28,'cm^3/(mol*s)'), n=-5.74, Ea=(4300,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -32.34
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = -25.92
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: R_Addition_MultipleBond
! Flux pairs: C3H4(2596), C3H5(195); H(5), C3H5(195);
! Matched reaction 2701 H + C3H4-4 <=> C3H5-5 in R_Addition_MultipleBond/training
! This reaction matched rate rule [Ct-Cs_Ct-H;HJ]
! family: R_Addition_MultipleBond
H(5)+C3H4(2596)=C3H5(195) 6.920000e+08 1.640 3.400
DUPLICATE
|
! Library reaction: Unclassified
H+pC3H4=CH3CHCH 5.500000e+28 -5.740 4.300
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 526. |
R_Recombination |
284. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.1 | +8.1 | +8.1 | +8.1 |
|---|
Arrhenius(A=(6.398e+13,'cm^3/(mol*s)'), n=0.102, Ea=(-0.031,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 43 C3H3 + H <=> C3H4 in R_Recombination/training
This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N- Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing]
family: R_Recombination""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -92.02
S298 (cal/mol*K) = -29.06
G298 (kcal/mol) = -83.36
|
H298 (kcal/mol) = -90.48
S298 (cal/mol*K) = -29.41
G298 (kcal/mol) = -81.71
|
| ! Template reaction: R_Recombination
! Flux pairs: C3H3(4828), C3H4(2596); H(5), C3H4(2596);
! Matched reaction 43 C3H3 + H <=> C3H4 in R_Recombination/training
! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-
! Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing]
! family: R_Recombination
H(5)+C3H3(4828)=C3H4(2596) 6.398000e+13 0.102 -0.031
|
! Library reaction: Unclassified
C3H3+H=pC3H4 1.500000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 528. |
H_Abstraction |
317. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.2 | +0.4 | +2.1 | +3.1 |
|---|
Arrhenius(A=(0.213526,'m^3/(mol*s)'), n=1.75846, Ea=(79.6364,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.51809, dn = +|- 0.0552656, dEa = +|- 0.288917 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.6 | +1.7 | +3.4 | +4.4 |
|---|
Arrhenius(A=(3.056,'cm^3/(mol*s)'), n=3.503, Ea=(15.039,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 245 C3H3-2 + H2 <=> C3H4 + H in H_Abstraction/training
This reaction matched rate rule [H2;C_rad/H2/Ct]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +4.9 | +5.7 | +6.1 |
|---|
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 12.19
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = 13.81
|
H298 (kcal/mol) = -13.73
S298 (cal/mol*K) = 5.81
G298 (kcal/mol) = -15.46
|
| ! Template reaction: H_Abstraction
! Matched reaction 245 C3H3-2 + H2 <=> C3H4 + H in H_Abstraction/training
! This reaction matched rate rule [H2;C_rad/H2/Ct]
! family: H_Abstraction
H2(8)+C3H3(4828)=H(5)+C3H4(2596) 3.056000e+00 3.503 15.039
|
! Library reaction: Unclassified
H+pC3H4=C3H3+H2 1.300000e+06 2.000 5.500
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 529. |
H_Abstraction |
321. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +7.0 | +7.3 |
|---|
Arrhenius(A=(12560,'cm^3/(mol*s)'), n=2.794, Ea=(0.153,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 255 C3H4 + OH <=> H2O + C3H3-2 in H_Abstraction/training
This reaction matched rate rule [O_pri;C_rad/H2/Ct]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +6.0 | +6.3 | +6.6 |
|---|
Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(100,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -26.75
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -27.57
|
H298 (kcal/mol) = -28.39
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = -29.35
|
| ! Template reaction: H_Abstraction
! Matched reaction 255 C3H4 + OH <=> H2O + C3H3-2 in H_Abstraction/training
! This reaction matched rate rule [O_pri;C_rad/H2/Ct]
! family: H_Abstraction
OH(7)+C3H4(2596)=H2O(9)+C3H3(4828) 1.256000e+04 2.794 0.153
|
! Library reaction: Unclassified
OH+pC3H4=C3H3+H2O 1.000000e+06 2.000 0.100
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 530. |
H_Abstraction |
290. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.4 | +6.4 | +6.4 |
|---|
Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42669 C3H3-2 + HO2_r12 <=> C3H4-3 + O2_p1 in H_Abstraction/training
This reaction matched rate rule [Orad_O_H;C_rad/H2/Ct]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.4 | +6.4 | +6.4 |
|---|
Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -42.65
S298 (cal/mol*K) = -7.22
G298 (kcal/mol) = -40.50
|
H298 (kcal/mol) = -41.38
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -39.08
|
| ! Template reaction: H_Abstraction
! Matched reaction 42669 C3H3-2 + HO2_r12 <=> C3H4-3 + O2_p1 in H_Abstraction/training
! This reaction matched rate rule [Orad_O_H;C_rad/H2/Ct]
! family: H_Abstraction
HO2(12)+C3H3(4828)=O2(4)+C3H4(2596) 2.500000e+12 0.000 0.000
|
! Library reaction: Unclassified
C3H3+HO2=O2+pC3H4 2.500000e+12 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 534. |
H_Abstraction |
322. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42677 C2H + C3H4 <=> C2H2-2 + C3H3-2_p in H_Abstraction/training
This reaction matched rate rule [Ct/H/NonDeC;C_rad/H2/Ct]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -41.15
S298 (cal/mol*K) = -2.28
G298 (kcal/mol) = -40.47
|
H298 (kcal/mol) = -42.41
S298 (cal/mol*K) = -0.97
G298 (kcal/mol) = -42.12
|
| ! Template reaction: H_Abstraction
! Matched reaction 42677 C2H + C3H4 <=> C2H2-2 + C3H3-2_p in H_Abstraction/training
! This reaction matched rate rule [Ct/H/NonDeC;C_rad/H2/Ct]
! family: H_Abstraction
C2H(23)+C3H4(2596)=C2H2(24)+C3H3(4828) 1.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
C2H+pC3H4=C2H2+C3H3 1.000000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 540. |
H_Abstraction |
323. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.5 | +1.3 | +2.9 | +3.7 |
|---|
Arrhenius(A=(8.19867e+06,'m^3/(mol*s)'), n=-0.231222, Ea=(93.8793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.0955, dn = +|- 0.0120756, dEa = +|- 0.0631285 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.3 | +1.3 | +3.4 | +4.7 |
|---|
Arrhenius(A=(0.02864,'cm^3/(mol*s)'), n=4.34, Ea=(19.3,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 834 C3H3-2 + CH4b <=> C3H4 + CH3_p23 in H_Abstraction/training
This reaction matched rate rule [C_methane;C_rad/H2/Ct]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +4.6 | +5.1 | +5.4 |
|---|
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 13.06
S298 (cal/mol*K) = 0.32
G298 (kcal/mol) = 12.97
|
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = -14.61
|
| ! Template reaction: H_Abstraction
! Matched reaction 834 C3H3-2 + CH4b <=> C3H4 + CH3_p23 in H_Abstraction/training
! This reaction matched rate rule [C_methane;C_rad/H2/Ct]
! family: H_Abstraction
CH4(3)+C3H3(4828)=CH3(20)+C3H4(2596) 2.864000e-02 4.340 19.300
|
! Library reaction: Unclassified
CH3+pC3H4=C3H3+CH4 1.800000e+12 0.000 7.700
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 546. |
Disproportionation |
350. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 228 C3H5-4 + H <=> H2 + C3H4-3 in Disproportionation/training
This reaction matched rate rule [H_rad;Cds/H/NonDe_d_Rrad]
family: Disproportionation""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -71.87
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -71.25
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: Disproportionation
! Flux pairs: H(5), H2(8); C3H5(195), C3H4(2596);
! Matched reaction 228 C3H5-4 + H <=> H2 + C3H4-3 in Disproportionation/training
! This reaction matched rate rule [H_rad;Cds/H/NonDe_d_Rrad]
! family: Disproportionation
H(5)+C3H5(195)=H2(8)+C3H4(2596) 3.340000e+12 0.000 0.000
|
! Library reaction: Unclassified
CH3CHCH+H=H2+pC3H4 3.340000e+12 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 549. |
CO_Disproportionation |
292. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 24 HCO + C3H3-2 <=> C3H4-2 + CO in CO_Disproportionation/training
This reaction matched rate rule [C_rad/H2/Ct;HCO]
family: CO_Disproportionation""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -76.40
S298 (cal/mol*K) = -8.02
G298 (kcal/mol) = -74.02
|
H298 (kcal/mol) = -74.83
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -72.34
|
| ! Template reaction: CO_Disproportionation
! Flux pairs: C3H3(4828), C3H4(2596); HCO(16), CO(14);
! Matched reaction 24 HCO + C3H3-2 <=> C3H4-2 + CO in CO_Disproportionation/training
! This reaction matched rate rule [C_rad/H2/Ct;HCO]
! family: CO_Disproportionation
HCO(16)+C3H3(4828)=CO(14)+C3H4(2596) 2.500000e+13 0.000 0.000
|
! Library reaction: Unclassified
C3H3+HCO=CO+pC3H4 2.500000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 568. |
Disproportionation |
356. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 229 C3H5-4 + CH3 <=> CH4 + C3H4-3 in Disproportionation/training
This reaction matched rate rule [C_methyl;Cds/H/NonDe_d_Rrad]
family: Disproportionation""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -72.74
S298 (cal/mol*K) = -7.85
G298 (kcal/mol) = -70.41
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: Disproportionation
! Flux pairs: CH3(20), CH4(3); C3H5(195), C3H4(2596);
! Matched reaction 229 C3H5-4 + CH3 <=> CH4 + C3H4-3 in Disproportionation/training
! This reaction matched rate rule [C_methyl;Cds/H/NonDe_d_Rrad]
! family: Disproportionation
CH3(20)+C3H5(195)=CH4(3)+C3H4(2596) 1.000000e+11 0.000 0.000
|
! Library reaction: Unclassified
CH3+CH3CHCH=CH4+pC3H4 1.000000e+11 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 576. |
R_Recombination |
285. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(2.048e+13,'cm^3/(mol*s)'), n=0.206, Ea=(-0.173,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 44 C3H3-2 + H <=> C3H4-2 in R_Recombination/training
This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_N-2CNO->N]
family: R_Recombination""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.4 | +6.4 | +6.4 |
|---|
Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -91.23
S298 (cal/mol*K) = -28.71
G298 (kcal/mol) = -82.68
|
H298 (kcal/mol) = -89.17
S298 (cal/mol*K) = -30.58
G298 (kcal/mol) = -80.05
|
| ! Template reaction: R_Recombination
! Flux pairs: C3H3(4828), C3H4(5216); H(5), C3H4(5216);
! Matched reaction 44 C3H3-2 + H <=> C3H4-2 in R_Recombination/training
! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_N-2CNO->N]
! family: R_Recombination
H(5)+C3H3(4828)=C3H4(5216) 2.048000e+13 0.206 -0.173
|
! Library reaction: Unclassified
C3H3+H=aC3H4 2.500000e+12 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 578. |
H_Abstraction |
302. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.1 | -0.1 | +1.7 | +2.7 |
|---|
Arrhenius(A=(0.0579626,'m^3/(mol*s)'), n=1.85307, Ea=(84.6581,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.56803, dn = +|- 0.0595504, dEa = +|- 0.311317 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.6 | +1.2 | +3.0 | +4.1 |
|---|
Arrhenius(A=(0.07496,'cm^3/(mol*s)'), n=3.944, Ea=(16.255,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 246 C3H3 + H2 <=> C3H4-1 + H in H_Abstraction/training
This reaction matched rate rule [H2;Cd_Cdd_rad/H]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +4.9 | +5.7 | +6.1 |
|---|
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 12.98
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 14.50
|
H298 (kcal/mol) = -15.04
S298 (cal/mol*K) = 6.97
G298 (kcal/mol) = -17.12
|
| ! Template reaction: H_Abstraction
! Matched reaction 246 C3H3 + H2 <=> C3H4-1 + H in H_Abstraction/training
! This reaction matched rate rule [H2;Cd_Cdd_rad/H]
! family: H_Abstraction
H2(8)+C3H3(4828)=H(5)+C3H4(5216) 7.496000e-02 3.944 16.255
|
! Library reaction: Unclassified
H+aC3H4=C3H3+H2 1.300000e+06 2.000 5.500
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 579. |
H_Abstraction |
307. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.7 | +7.3 | +7.7 |
|---|
Arrhenius(A=(33830,'cm^3/(mol*s)'), n=2.802, Ea=(0.933,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 256 C3H4-1 + OH <=> H2O + C3H3 in H_Abstraction/training
This reaction matched rate rule [O_pri;Cd_Cdd_rad/H]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.3 | +6.8 | +7.1 |
|---|
Arrhenius(A=(5.3e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -27.53
S298 (cal/mol*K) = 2.41
G298 (kcal/mol) = -28.25
|
H298 (kcal/mol) = -29.71
S298 (cal/mol*K) = 4.38
G298 (kcal/mol) = -31.01
|
| ! Template reaction: H_Abstraction
! Matched reaction 256 C3H4-1 + OH <=> H2O + C3H3 in H_Abstraction/training
! This reaction matched rate rule [O_pri;Cd_Cdd_rad/H]
! family: H_Abstraction
OH(7)+C3H4(5216)=H2O(9)+C3H3(4828) 3.383000e+04 2.802 0.933
|
! Library reaction: Unclassified
OH+aC3H4=C3H3+H2O 5.300000e+06 2.000 2.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 580. |
H_Abstraction |
289. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42668 C3H3 + HO2_r12 <=> C3H4-2 + O2_p1 in H_Abstraction/training
This reaction matched rate rule [Orad_O_H;Cd_Cdd_rad/H]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -41.86
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -39.81
|
H298 (kcal/mol) = -40.06
S298 (cal/mol*K) = -8.89
G298 (kcal/mol) = -37.42
|
| ! Template reaction: H_Abstraction
! Matched reaction 42668 C3H3 + HO2_r12 <=> C3H4-2 + O2_p1 in H_Abstraction/training
! This reaction matched rate rule [Orad_O_H;Cd_Cdd_rad/H]
! family: H_Abstraction
HO2(12)+C3H3(4828)=O2(4)+C3H4(5216) 3.000000e+11 0.000 0.000
|
! Library reaction: Unclassified
C3H3+HO2=O2+aC3H4 3.000000e+11 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 584. |
H_Abstraction |
310. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42673 C2H + C3H4-1 <=> C2H2-2 + CH2CCH in H_Abstraction/training
This reaction matched rate rule [Ct/H/NonDeC;Cd_Cdd_rad/H]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -41.93
S298 (cal/mol*K) = -2.63
G298 (kcal/mol) = -41.15
|
H298 (kcal/mol) = -43.72
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = -43.78
|
| ! Template reaction: H_Abstraction
! Matched reaction 42673 C2H + C3H4-1 <=> C2H2-2 + CH2CCH in H_Abstraction/training
! This reaction matched rate rule [Ct/H/NonDeC;Cd_Cdd_rad/H]
! family: H_Abstraction
C2H(23)+C3H4(5216)=C2H2(24)+C3H3(4828) 1.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
C2H+aC3H4=C2H2+C3H3 1.000000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 590. |
H_Abstraction |
308. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.5 | +0.6 | +2.3 | +3.2 |
|---|
Arrhenius(A=(1.60735e+06,'m^3/(mol*s)'), n=-0.136617, Ea=(98.901,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.075, dn = +|- 0.0095742, dEa = +|- 0.0500519 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.4 | +1.3 | +3.6 | +4.9 |
|---|
Arrhenius(A=(0.0636,'cm^3/(mol*s)'), n=4.34, Ea=(20.5,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 845 C3H3 + CH4b <=> C3H4-1 + CH3_p23 in H_Abstraction/training
This reaction matched rate rule [C_methane;Cd_Cdd_rad/H]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.4 | +5.0 | +5.3 |
|---|
Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 13.85
S298 (cal/mol*K) = 0.67
G298 (kcal/mol) = 13.65
|
H298 (kcal/mol) = -15.87
S298 (cal/mol*K) = 1.34
G298 (kcal/mol) = -16.27
|
| ! Template reaction: H_Abstraction
! Matched reaction 845 C3H3 + CH4b <=> C3H4-1 + CH3_p23 in H_Abstraction/training
! This reaction matched rate rule [C_methane;Cd_Cdd_rad/H]
! family: H_Abstraction
CH4(3)+C3H3(4828)=CH3(20)+C3H4(5216) 6.360000e-02 4.340 20.500
|
! Library reaction: Unclassified
CH3+aC3H4=C3H3+CH4 1.300000e+12 0.000 7.700
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 594. |
H_Abstraction |
318. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.1 | +2.7 | +4.3 | +5.3 |
|---|
Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(11.5,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1244 C3H4 + C3H3 <=> C3H4-1 + C3H3-2 in H_Abstraction/training
This reaction matched rate rule [C/H3/Ct;Cd_Cdd_rad/H]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.7 | +4.8 | +5.4 |
|---|
Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.79
S298 (cal/mol*K) = 0.35
G298 (kcal/mol) = 0.68
|
H298 (kcal/mol) = 1.31
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 1.66
|
| ! Template reaction: H_Abstraction
! Matched reaction 1244 C3H4 + C3H3 <=> C3H4-1 + C3H3-2 in H_Abstraction/training
! This reaction matched rate rule [C/H3/Ct;Cd_Cdd_rad/H]
! family: H_Abstraction
C3H3(4828)+C3H4(2596)=C3H3(4828)+C3H4(5216) 1.530000e-02 4.340 11.500
|
! Library reaction: Unclassified
C3H3+pC3H4=C3H3+aC3H4 6.140000e+06 1.740 10.450
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 595. |
CO_Disproportionation |
291. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 23 HCO + C3H3 <=> C3H4 + CO in CO_Disproportionation/training
This reaction matched rate rule [Cd_pri_rad;HCO]
family: CO_Disproportionation""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -75.62
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = -73.33
|
H298 (kcal/mol) = -73.52
S298 (cal/mol*K) = -9.54
G298 (kcal/mol) = -70.68
|
| ! Template reaction: CO_Disproportionation
! Flux pairs: C3H3(4828), C3H4(5216); HCO(16), CO(14);
! Matched reaction 23 HCO + C3H3 <=> C3H4 + CO in CO_Disproportionation/training
! This reaction matched rate rule [Cd_pri_rad;HCO]
! family: CO_Disproportionation
HCO(16)+C3H3(4828)=CO(14)+C3H4(5216) 2.500000e+13 0.000 0.000
|
! Library reaction: Unclassified
C3H3+HCO=CO+aC3H4 2.500000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 625. |
R_Recombination |
296. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +6.9 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.705e+09,'cm^3/(mol*s)'), n=1.07, Ea=(-2.268,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 48 CH3 + C3H3-2 <=> C4H6 in R_Recombination/training
This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R]
family: R_Recombination""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.2 | +6.1 | +5.8 | +5.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.2 | +6.2 | +6.1 | +5.7 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9770,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(9769.8,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
H298 (kcal/mol) = -80.84
S298 (cal/mol*K) = -37.35
G298 (kcal/mol) = -69.71
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: R_Recombination
! Flux pairs: C3H3(4828), C4H6(5248); CH3(20), C4H6(5248);
! Matched reaction 48 CH3 + C3H3-2 <=> C4H6 in R_Recombination/training
! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R]
! family: R_Recombination
CH3(20)+C3H3(4828)=C4H6(5248) 1.705000e+09 1.070 -2.268
|
! Library reaction: Unclassified
C3H3+CH3(+M)=C4H612(+M) 1.500e+12 0.000 0.000
H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/
LOW/ 2.600e+57 -11.940 9.770 /
TROE/ 1.750e-01 1.34e+03 6e+04 9.77e+03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 634. |
R_Recombination |
206. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.615e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 89 C2H3 + C2H3 <=> C4H6-4 in R_Recombination/training
This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R]
family: R_Recombination""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.3 | +5.6 |
|---|
Arrhenius(A=(1.5e+42,'cm^3/(mol*s)'), n=-8.84, Ea=(12483,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -115.80
S298 (cal/mol*K) = -45.74
G298 (kcal/mol) = -102.18
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: R_Recombination
! Flux pairs: C2H3(30), S(26591); C2H3(30), S(26591);
! Matched reaction 89 C2H3 + C2H3 <=> C4H6-4 in R_Recombination/training
! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R]
! family: R_Recombination
C2H3(30)+C2H3(30)=S(26591) 3.615000e+13 0.000 0.000
|
! Library reaction: Unclassified
C2H3+C2H3=C4H6 1.500000e+42 -8.840 12.483
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 651. |
R_Addition_MultipleBond |
204. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +5.9 | +6.6 | +7.1 |
|---|
Arrhenius(A=(1.168e+07,'cm^3/(mol*s)'), n=1.997, Ea=(5.452,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 196 C2H2 + C2H3 <=> C4H5-8 in R_Addition_MultipleBond/training
This reaction matched rate rule [Ct-H_Ct-H;CdsJ-H]
family: R_Addition_MultipleBond""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +4.1 | +3.4 | +2.7 |
|---|
Arrhenius(A=(9.3e+38,'cm^3/(mol*s)'), n=-8.76, Ea=(12000,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -39.42
S298 (cal/mol*K) = -35.18
G298 (kcal/mol) = -28.94
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: R_Addition_MultipleBond
! Flux pairs: C2H3(30), C4H5(355); C2H2(24), C4H5(355);
! Matched reaction 196 C2H2 + C2H3 <=> C4H5-8 in R_Addition_MultipleBond/training
! This reaction matched rate rule [Ct-H_Ct-H;CdsJ-H]
! family: R_Addition_MultipleBond
C2H2(24)+C2H3(30)=C4H5(355) 1.168000e+07 1.997 5.452
|
! Library reaction: Unclassified
C2H2+C2H3=nC4H5 9.300000e+38 -8.760 12.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 652. |
R_Recombination |
477. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -32.6 | -8.1 | -0.7 | +2.8 |
|---|
Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123.608,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 188 C4H6-8 <=> C4H5-3 + H in R_Recombination/training
This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O]
family: R_Recombination""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -32.6 | -8.1 | -0.7 | +2.8 |
|---|
Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123608,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 111.98
S298 (cal/mol*K) = 29.93
G298 (kcal/mol) = 103.06
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: R_Recombination
! Flux pairs: S(26591), C4H5(355); S(26591), H(5);
! Matched reaction 188 C4H6-8 <=> C4H5-3 + H in R_Recombination/training
! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O]
! family: R_Recombination
S(26591)=H(5)+C4H5(355) 5.300000e+44 -8.620 123.608
|
! Library reaction: Unclassified
C4H6=H+nC4H5 5.300000e+44 -8.620 123.608
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 653. |
CO_Disproportionation |
454. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 28 HCO + C4H5 <=> C4H6 + CO in CO_Disproportionation/training
This reaction matched rate rule [Cd_pri_rad;HCO]
family: CO_Disproportionation""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -96.36
S298 (cal/mol*K) = -8.88
G298 (kcal/mol) = -93.72
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: CO_Disproportionation
! Matched reaction 28 HCO + C4H5 <=> C4H6 + CO in CO_Disproportionation/training
! This reaction matched rate rule [Cd_pri_rad;HCO]
! family: CO_Disproportionation
HCO(16)+C4H5(355)=CO(14)+S(26591) 5.000000e+12 0.000 0.000
|
! Library reaction: Unclassified
HCO+nC4H5=C4H6+CO 5.000000e+12 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 656. |
H_Abstraction |
492. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.7 | +3.3 | +5.0 | +5.8 |
|---|
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(22.8,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42720 CH3_r3 + C4H6-3 <=> CH4p + C4H5-6 in H_Abstraction/training
This reaction matched rate rule [Cd/H2/NonDeC;C_methyl]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.7 | +3.3 | +5.0 | +5.8 |
|---|
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 6.90
S298 (cal/mol*K) = 0.54
G298 (kcal/mol) = 6.74
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: H_Abstraction
! Matched reaction 42720 CH3_r3 + C4H6-3 <=> CH4p + C4H5-6 in H_Abstraction/training
! This reaction matched rate rule [Cd/H2/NonDeC;C_methyl]
! family: H_Abstraction
CH3(20)+S(26591)=CH4(3)+C4H5(355) 2.000000e+14 0.000 22.800
|
! Library reaction: Unclassified
C4H6+CH3=CH4+nC4H5 2.000000e+14 0.000 22.800
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 661. |
H_Abstraction |
457. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42711 C4H5 + HO2_r12 <=> C4H6-6 + O2_p1 in H_Abstraction/training
This reaction matched rate rule [Cd/H2/NonDeC;O2b]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -62.61
S298 (cal/mol*K) = -8.09
G298 (kcal/mol) = -60.20
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: H_Abstraction
! Matched reaction 42711 C4H5 + HO2_r12 <=> C4H6-6 + O2_p1 in H_Abstraction/training
! This reaction matched rate rule [Cd/H2/NonDeC;O2b]
! family: H_Abstraction
HO2(12)+C4H5(355)=O2(4)+S(26591) 6.000000e+11 0.000 0.000
|
! Library reaction: Unclassified
HO2+nC4H5=C4H6+O2 6.000000e+11 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 663. |
H_Abstraction |
456. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.2 | +4.2 | +4.1 |
|---|
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-0.596,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42710 C4H5 + H2O2 <=> C4H6-6 + HO2_p1 in H_Abstraction/training
This reaction matched rate rule [Cd/H2/NonDeC;O_rad/NonDeO]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.2 | +4.2 | +4.1 |
|---|
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -25.05
S298 (cal/mol*K) = -3.68
G298 (kcal/mol) = -23.95
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: H_Abstraction
! Matched reaction 42710 C4H5 + H2O2 <=> C4H6-6 + HO2_p1 in H_Abstraction/training
! This reaction matched rate rule [Cd/H2/NonDeC;O_rad/NonDeO]
! family: H_Abstraction
H2O2(13)+C4H5(355)=HO2(12)+S(26591) 1.210000e+10 0.000 -0.596
|
! Library reaction: Unclassified
H2O2+nC4H5=C4H6+HO2 1.210000e+10 0.000 -0.596
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 666. |
H_Abstraction |
479. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.6 | +5.0 | +6.4 | +7.1 |
|---|
Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12.24,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42714 H + C4H6-3 <=> H2_p + C4H5-6 in H_Abstraction/training
This reaction matched rate rule [Cd/H2/NonDeC;H_rad]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.6 | +5.0 | +6.4 | +7.1 |
|---|
Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 7.77
S298 (cal/mol*K) = 6.32
G298 (kcal/mol) = 5.89
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: H_Abstraction
! Matched reaction 42714 H + C4H6-3 <=> H2_p + C4H5-6 in H_Abstraction/training
! This reaction matched rate rule [Cd/H2/NonDeC;H_rad]
! family: H_Abstraction
H(5)+S(26591)=H2(8)+C4H5(355) 1.330000e+06 2.530 12.240
|
! Library reaction: Unclassified
C4H6+H=H2+nC4H5 1.330000e+06 2.530 12.240
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 667. |
H_Abstraction |
488. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +6.0 | +6.6 | +7.0 |
|---|
Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3.43,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42718 OH + C4H6-3 <=> H2O_p + C4H5-6 in H_Abstraction/training
This reaction matched rate rule [Cd/H2/NonDeC;O_pri_rad]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +6.0 | +6.6 | +7.0 |
|---|
Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -6.78
S298 (cal/mol*K) = 3.63
G298 (kcal/mol) = -7.87
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: H_Abstraction
! Matched reaction 42718 OH + C4H6-3 <=> H2O_p + C4H5-6 in H_Abstraction/training
! This reaction matched rate rule [Cd/H2/NonDeC;O_pri_rad]
! family: H_Abstraction
OH(7)+S(26591)=H2O(9)+C4H5(355) 6.200000e+06 2.000 3.430
|
! Library reaction: Unclassified
C4H6+OH=H2O+nC4H5 6.200000e+06 2.000 3.430
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 668. |
H_Abstraction |
496. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.8 | +2.1 | +3.7 | +4.5 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.5,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42724 C3H3 + C4H6-3 <=> C3H4-2 + C4H5-6 in H_Abstraction/training
This reaction matched rate rule [Cd/H2/NonDeC;Cd_Cdd_rad/H]
family: H_Abstraction""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.8 | +2.1 | +3.7 | +4.5 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 20.75
S298 (cal/mol*K) = 1.22
G298 (kcal/mol) = 20.38
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: H_Abstraction
! Matched reaction 42724 C3H3 + C4H6-3 <=> C3H4-2 + C4H5-6 in H_Abstraction/training
! This reaction matched rate rule [Cd/H2/NonDeC;Cd_Cdd_rad/H]
! family: H_Abstraction
C3H3(4828)+S(26591)=C3H4(5216)+C4H5(355) 1.000000e+13 0.000 22.500
|
! Library reaction: Unclassified
C3H3+C4H6=aC3H4+nC4H5 1.000000e+13 0.000 22.500
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 671. |
H_Abstraction |
484. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.7 | +5.7 | +6.2 |
|---|
Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(8.45,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42716 O_rad + C4H6-3 <=> OH_p23 + C4H5-6 in H_Abstraction/training
This reaction matched rate rule [Cd/H2/NonDeC;O_atom_triplet]
family: H_Abstraction
Ea raised from 15.6 to 35.4 kJ/mol to match endothermicity of reaction.""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +5.8 | +6.4 | +6.7 |
|---|
Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 9.17
S298 (cal/mol*K) = 7.97
G298 (kcal/mol) = 6.79
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: H_Abstraction
! Matched reaction 42716 O_rad + C4H6-3 <=> OH_p23 + C4H5-6 in H_Abstraction/training
! This reaction matched rate rule [Cd/H2/NonDeC;O_atom_triplet]
! family: H_Abstraction
! Ea raised from 15.6 to 35.4 kJ/mol to match endothermicity of reaction.
O(6)+S(26591)=OH(7)+C4H5(355) 7.500000e+06 1.900 8.450
|
! Library reaction: Unclassified
C4H6+O=OH+nC4H5 7.500000e+06 1.900 3.740
|
|
.png) |
⇔ |
.png) |
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 677. |
intra_H_migration |
341. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -8.0 | -0.8 | +0.6 | +0.8 |
|---|
Arrhenius(A=(2.41603e+48,'s^-1'), n=-12.7339, Ea=(210.975,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.00922, dn = +|- 0.00121496, dEa = +|- 0.00635157 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.1 | +4.4 | +7.7 | +9.3 |
|---|
Arrhenius(A=(3.24e+11,'s^-1'), n=0.73, Ea=(42.4,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 166 C3H5-3 <=> C3H5-4 in intra_H_migration/training
This reaction matched rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]
family: intra_H_migration""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.7 | -1.7 | -0.0 | +0.3 |
|---|
Arrhenius(A=(1.5e+48,'s^-1'), n=-12.71, Ea=(53900,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -3.55
S298 (cal/mol*K) = 0.53
G298 (kcal/mol) = -3.71
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: intra_H_migration
! Flux pairs: C3H5(195), C3H5(2598);
! Matched reaction 166 C3H5-3 <=> C3H5-4 in intra_H_migration/training
! This reaction matched rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]
! family: intra_H_migration
C3H5(195)=C3H5(2598) 3.240000e+11 0.730 42.400
|
! Library reaction: Unclassified
CH3CCH2=CH3CHCH 1.500000e+48 -12.710 53.900
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 678. |
Disproportionation |
342. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 226 C3H5-3 + H <=> H2 + C3H4-2 in Disproportionation/training
This reaction matched rate rule [H_rad;Cds/H2_d_Crad]
family: Disproportionation""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -68.32
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -67.54
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: Disproportionation
! Matched reaction 226 C3H5-3 + H <=> H2 + C3H4-2 in Disproportionation/training
! This reaction matched rate rule [H_rad;Cds/H2_d_Crad]
! family: Disproportionation
H(5)+C3H5(2598)=H2(8)+C3H4(2596) 3.340000e+12 0.000 0.000
|
! Library reaction: Unclassified
CH3CCH2+H=H2+pC3H4 3.340000e+12 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 692. |
Disproportionation |
348. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 227 C3H5-3 + CH3 <=> CH4 + C3H4-2 in Disproportionation/training
This reaction matched rate rule [C_methyl;Cds/H2_d_Crad]
family: Disproportionation""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -69.19
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -66.69
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: Disproportionation
! Matched reaction 227 C3H5-3 + CH3 <=> CH4 + C3H4-2 in Disproportionation/training
! This reaction matched rate rule [C_methyl;Cds/H2_d_Crad]
! family: Disproportionation
CH3(20)+C3H5(2598)=CH4(3)+C3H4(2596) 1.000000e+11 0.000 0.000
|
! Library reaction: Unclassified
CH3+CH3CCH2=CH4+pC3H4 1.000000e+11 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 695. |
R_Addition_MultipleBond |
314. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +7.4 | +7.9 | +8.2 |
|---|
Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.64, Ea=(3.13,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2698 H + C3H4-2 <=> C3H5-4 in R_Addition_MultipleBond/training
This reaction matched rate rule [Ct-H_Ct-Cs;HJ]
family: R_Addition_MultipleBond""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.5 | +5.6 | +4.8 |
|---|
Arrhenius(A=(1.66e+47,'cm^3/(mol*s)'), n=-10.58, Ea=(13690,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -35.89
S298 (cal/mol*K) = -21.00
G298 (kcal/mol) = -29.63
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: R_Addition_MultipleBond
! Flux pairs: H(5), C3H5(2598); C3H4(2596), C3H5(2598);
! Matched reaction 2698 H + C3H4-2 <=> C3H5-4 in R_Addition_MultipleBond/training
! This reaction matched rate rule [Ct-H_Ct-Cs;HJ]
! family: R_Addition_MultipleBond
H(5)+C3H4(2596)=C3H5(2598) 1.500000e+09 1.640 3.130
|
! Library reaction: Unclassified
H+pC3H4=CH3CCH2 1.660000e+47 -10.580 13.690
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 717. |
R_Addition_MultipleBond |
304. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +7.3 | +7.7 | +7.9 |
|---|
Arrhenius(A=(4.18e+08,'cm^3/(mol*s)'), n=1.64, Ea=(1.17,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2553 H + C3H4-3 <=> C3H5-3 in R_Addition_MultipleBond/training
This reaction matched rate rule [Cds-HH_Ca;HJ]
family: R_Addition_MultipleBond""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.2 | +5.4 | +4.6 |
|---|
Arrhenius(A=(9.46e+42,'cm^3/(mol*s)'), n=-9.43, Ea=(11190,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -36.68
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = -30.32
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: R_Addition_MultipleBond
! Flux pairs: H(5), C3H5(2598); C3H4(5216), C3H5(2598);
! Matched reaction 2553 H + C3H4-3 <=> C3H5-3 in R_Addition_MultipleBond/training
! This reaction matched rate rule [Cds-HH_Ca;HJ]
! family: R_Addition_MultipleBond
H(5)+C3H4(5216)=C3H5(2598) 4.180000e+08 1.640 1.170
|
! Library reaction: Unclassified
H+aC3H4=CH3CCH2 9.460000e+42 -9.430 11.190
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 749. |
R_Addition_MultipleBond |
442. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.1 | +6.7 | +7.0 |
|---|
Arrhenius(A=(2.642e+08,'cm^3/(mol*s)'), n=1.548, Ea=(4.546,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 195 C4H4-2 + H <=> C4H5-7 in R_Addition_MultipleBond/training
This reaction matched rate rule [Ct-Cd_Ct-H;HJ]
family: R_Addition_MultipleBond""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +4.9 | +4.0 |
|---|
Arrhenius(A=(1.3e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(16500,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -34.75
S298 (cal/mol*K) = -25.33
G298 (kcal/mol) = -27.21
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: R_Addition_MultipleBond
! Flux pairs: S(28060), C4H5(355); H(5), C4H5(355);
! Matched reaction 195 C4H4-2 + H <=> C4H5-7 in R_Addition_MultipleBond/training
! This reaction matched rate rule [Ct-Cd_Ct-H;HJ]
! family: R_Addition_MultipleBond
H(5)+S(28060)=C4H5(355) 2.642000e+08 1.548 4.546
DUPLICATE
|
! Library reaction: Unclassified
C4H4+H=nC4H5 1.300000e+51 -11.920 16.500
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 754. |
Disproportionation |
452. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 242 C4H5 + H <=> H2 + C4H4 in Disproportionation/training
This reaction matched rate rule [H_rad;Cds/H/Deloc_d_Rrad]
family: Disproportionation""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -69.45
S298 (cal/mol*K) = 1.72
G298 (kcal/mol) = -69.97
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: Disproportionation
! Matched reaction 242 C4H5 + H <=> H2 + C4H4 in Disproportionation/training
! This reaction matched rate rule [H_rad;Cds/H/Deloc_d_Rrad]
! family: Disproportionation
H(5)+C4H5(355)=H2(8)+S(28060) 1.500000e+13 0.000 0.000
|
! Library reaction: Unclassified
H+nC4H5=C4H4+H2 1.500000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 755. |
Disproportionation |
453. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 243 C4H5 + HO <=> H2O + C4H4 in Disproportionation/training
This reaction matched rate rule [O_pri_rad;Cds/H/Deloc_d_Rrad]
family: Disproportionation""") |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -84.01
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -83.72
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
| ! Template reaction: Disproportionation
! Matched reaction 243 C4H5 + HO <=> H2O + C4H4 in Disproportionation/training
! This reaction matched rate rule [O_pri_rad;Cds/H/Deloc_d_Rrad]
! family: Disproportionation
OH(7)+C4H5(355)=H2O(9)+S(28060) 2.000000e+12 0.000 0.000
|
! Library reaction: Unclassified
OH+nC4H5=C4H4+H2O 2.000000e+12 0.000 0.000
|
|
|
Model 1: Unique Reactions (587)
| Index | Reaction | Family |
| 7. |
+ .png) |
⇔ |
+ + .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -35.9 | -13.4 | -6.0 | -2.3 |
|---|
Arrhenius(A=(5.176e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104.39,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.61
G298 (kcal/mol) = 97.17 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: H2(8), H(5); Ar(10), Ar(10); Ar(10), H(5);
Ar(10)+H2(8)=Ar(10)+H(5)+H(5) 5.176000e+18 -1.100 104.390
|
| 8. |
+ .png) |
⇔ |
+ + .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -35.8 | -13.3 | -5.9 | -2.3 |
|---|
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104.39,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.61
G298 (kcal/mol) = 97.17 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: H2(8), H(5); He(11), He(11); He(11), H(5);
He(11)+H2(8)=He(11)+H(5)+H(5) 5.840000e+18 -1.100 104.390
|
| 10. |
+ + .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.1 | +1.7 | +1.5 | +1.5 |
|---|
Arrhenius(A=(1.89e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1.788,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: O(6), O2(4); Ar(10), Ar(10); O(6), Ar(10);
Ar(10)+O(6)+O(6)=Ar(10)+O2(4) 1.890000e+13 0.000 -1.788
|
| 11. |
+ + .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.1 | +1.7 | +1.5 | +1.5 |
|---|
Arrhenius(A=(1.89e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1.788,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: O(6), O2(4); He(11), He(11); O(6), He(11);
He(11)+O(6)+O(6)=He(11)+O2(4) 1.890000e+13 0.000 -1.788
|
| 14. |
+ .png) |
⇔ |
+ + .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -39.2 | -13.7 | -5.4 | -1.3 |
|---|
Arrhenius(A=(7.528e+25,'cm^3/(mol*s)'), n=-2.44, Ea=(120.2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: H2O(9), H2O(9); H2O(9), H(5); H2O(9), OH(7);
H2O(9)+H2O(9)=H(5)+OH(7)+H2O(9) 7.528000e+25 -2.440 120.200
|
| 41. |
+ (17).png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -154.42
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -152.94 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C(T)(17), CO(14); OH(7), H(5);
OH(7)+C(T)(17)=H(5)+CO(14) 5.000000e+13 0.000 0.000
|
| 42. |
+ (17).png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.7 | +7.7 | +7.8 |
|---|
Arrhenius(A=(6.62e+13,'cm^3/(mol*s)'), n=0, Ea=(0.636,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -138.09
S298 (cal/mol*K) = 1.03
G298 (kcal/mol) = -138.40 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C(T)(17), CO(14); O2(4), O(6);
O2(4)+C(T)(17)=O(6)+CO(14) 6.620000e+13 0.000 0.636
|
| 43. |
+ .png) |
⇔ |
+ (17).png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1.089e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -23.08
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -21.81 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH(18), C(T)(17); H(5), H2(8);
H(5)+CH(18)=H2(8)+C(T)(17) 1.089000e+14 0.000 0.000
|
| 47. |
+ .png) |
⇔ |
.png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.2 | +6.5 | +6.1 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.7 | +7.3 | +7.0 | +6.7 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5.13e+13,'cm^3/(mol*s)'), n=0.15, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.43e+22,'cm^6/(mol^2*s)'), n=-1.6, Ea=(0,'kcal/mol'), T0=(1,'K')), alpha=0.514, T3=(152,'K'), T1=(22800,'K'), T2=(10400,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.71, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = -107.15
S298 (cal/mol*K) = -28.44
G298 (kcal/mol) = -98.68 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: H2(8), CH3(20); CH(18), CH3(20);
H2(8)+CH(18)(+M)=CH3(20)(+M) 5.130e+13 0.150 0.000
LOW/ 2.430e+22 -1.600 0.000 /
TROE/ 5.140e-01 152 2.28e+04 1.04e+04 /
|
| 50. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.5 | +6.8 | +7.0 |
|---|
Arrhenius(A=(2.781e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -184.34
S298 (cal/mol*K) = -14.26
G298 (kcal/mol) = -180.09 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH(18), CO2(15); O2(4), H(5);
O2(4)+CH(18)=H(5)+CO2(15) 2.781000e+08 1.430 1.200
|
| 51. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.3 | +6.6 | +6.9 |
|---|
Arrhenius(A=(1.84e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -159.77
S298 (cal/mol*K) = -1.57
G298 (kcal/mol) = -159.31 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH(18), CO(14); O2(4), OH(7);
O2(4)+CH(18)=OH(7)+CO(14) 1.840000e+08 1.430 1.200
|
| 52. |
+ .png) |
⇔ |
+ + .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.5 | +6.8 | +7.0 |
|---|
Arrhenius(A=(2.789e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -56.97
S298 (cal/mol*K) = 20.38
G298 (kcal/mol) = -63.04 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH(18), CO(14); O2(4), H(5); O2(4), O(6);
O2(4)+CH(18)=O(6)+H(5)+CO(14) 2.789000e+08 1.430 1.200
|
| 56. |
+ (19).png) |
⇔ |
+ + .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -75.24
S298 (cal/mol*K) = 16.85
G298 (kcal/mol) = -80.26 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2(T)(19), CO(14); O(6), H(5); O(6), H(5);
O(6)+CH2(T)(19)=H(5)+H(5)+CO(14) 8.000000e+13 0.000 0.000
|
| 61. |
+ (19).png) |
⇔ |
+ + .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.2 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2.643e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -58.91
S298 (cal/mol*K) = 22.85
G298 (kcal/mol) = -65.73 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2(T)(19), CO(14); O2(4), H(5); O2(4), OH(7);
O2(4)+CH2(T)(19)=H(5)+OH(7)+CO(14) 2.643000e+12 0.000 1.000
|
| 63. |
+ (19).png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -60.15
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -58.66 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2(T)(19), CH2O(21); O2(4), O(6);
O2(4)+CH2(T)(19)=O(6)+CH2O(21) 1.600000e+12 0.000 1.000
|
| 64. |
+ (19).png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.2 |
|---|
Arrhenius(A=(1.836e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -187.68
S298 (cal/mol*K) = -13.43
G298 (kcal/mol) = -183.68 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2(T)(19), CO2(15); O2(4), H2(8);
O2(4)+CH2(T)(19)=H2(8)+CO2(15) 1.836000e+12 0.000 1.000
|
| 65. |
+ (19).png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.5 | +5.6 | +5.6 |
|---|
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -177.68
S298 (cal/mol*K) = -3.44
G298 (kcal/mol) = -176.65 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2(T)(19), CO(14); O2(4), H2O(9);
O2(4)+CH2(T)(19)=H2O(9)+CO(14) 5.200000e+11 0.000 1.000
|
| 66. |
+ (19).png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -77.09
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = -76.15 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2(T)(19), C2H(23); C(T)(17), H(5);
C(T)(17)+CH2(T)(19)=H(5)+C2H(23) 5.000000e+13 0.000 0.000
|
| 68. |
+ (19).png) |
⇔ |
+ + .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +5.9 | +6.7 | +7.1 |
|---|
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(10.989,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -28.27
S298 (cal/mol*K) = 9.29
G298 (kcal/mol) = -31.04 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2(T)(19), C2H2(24); CH2(T)(19), H(5); CH2(T)(19), H(5);
CH2(T)(19)+CH2(T)(19)=H(5)+H(5)+C2H2(24) 2.000000e+14 0.000 10.989
|
| 69. |
+ (19).png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.0 | +6.6 | +7.5 | +7.9 |
|---|
Arrhenius(A=(1.6e+15,'cm^3/(mol*s)'), n=0, Ea=(11.944,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -88.70
S298 (cal/mol*K) = -8.94
G298 (kcal/mol) = -86.04 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2(T)(19), H2CC(25); CH2(T)(19), H2(8);
CH2(T)(19)+CH2(T)(19)=H2(8)+H2CC(25) 1.600000e+15 0.000 11.944
|
| 72. |
+ (26).png) |
⇔ |
+ (19).png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(0.755,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2(S)(26), CH2(T)(19); He(11), He(11);
He(11)+CH2(S)(26)=He(11)+CH2(T)(19) 6.620000e+12 0.000 0.755
|
| 74. |
+ (26).png) |
⇔ |
+ + .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -84.22
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -89.67 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2(S)(26), CO(14); O(6), H(5); O(6), H(5);
O(6)+CH2(S)(26)=H(5)+H(5)+CO(14) 3.000000e+13 0.000 0.000
|
| 77. |
+ (26).png) |
⇔ |
+ (19).png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.13e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2(S)(26), CH2(T)(19); O2(4), O2(4);
O2(4)+CH2(S)(26)=O2(4)+CH2(T)(19) 3.130000e+13 0.000 0.000
|
| 80. |
+ (26).png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +5.7 | +5.4 | +5.1 |
|---|
Arrhenius(A=(6.67e+21,'cm^3/(mol*s)'), n=-3.134, Ea=(3.3,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -70.90
S298 (cal/mol*K) = -6.89
G298 (kcal/mol) = -68.85 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2(S)(26), CH2O(21); H2O(9), H2(8);
H2O(9)+CH2(S)(26)=H2(8)+CH2O(21) 6.670000e+21 -3.134 3.300
|
| 81. |
+ (26).png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(1.29e+14,'cm^3/(mol*s)'), n=-0.138, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -56.70
S298 (cal/mol*K) = -2.60
G298 (kcal/mol) = -55.92 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2(S)(26), CH3O(28); H2O2(13), OH(7);
H2O2(13)+CH2(S)(26)=OH(7)+CH3O(28) 1.290000e+14 -0.138 0.000
|
| 93. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +5.3 | +6.1 | +6.6 |
|---|
Arrhenius(A=(0.074,'cm^3/(mol*s)'), n=4.21, Ea=(1.12,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -22.07
S298 (cal/mol*K) = 1.15
G298 (kcal/mol) = -22.41 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2O(21), HCO(16); CH2(T)(19), CH3(20);
CH2(T)(19)+CH2O(21)=HCO(16)+CH3(20) 7.400000e-02 4.210 1.120
|
| 94. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -31.05
S298 (cal/mol*K) = 2.59
G298 (kcal/mol) = -31.83 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2O(21), HCO(16); CH2(S)(26), CH3(20);
CH2(S)(26)+CH2O(21)=HCO(16)+CH3(20) 1.330000e+13 0.000 -0.550
|
| 95. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.9 | +5.8 | +6.4 |
|---|
Arrhenius(A=(5400,'cm^3/(mol*s)'), n=2.81, Ea=(5.862,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -44.74
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -43.97 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C2H(23), C2H2(24); CH2O(21), HCO(16);
CH2O(21)+C2H(23)=HCO(16)+C2H2(24) 5.400000e+03 2.810 5.862
|
| 96. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.9 | +5.8 | +6.4 |
|---|
Arrhenius(A=(5400,'cm^3/(mol*s)'), n=2.81, Ea=(5.862,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -22.35
S298 (cal/mol*K) = -2.17
G298 (kcal/mol) = -21.70 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C2H3(30), C2H4(31); CH2O(21), HCO(16);
CH2O(21)+C2H3(30)=HCO(16)+C2H4(31) 5.400000e+03 2.810 5.862
|
| 99. |
+ .png) |
⇔ |
+ + .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.384e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -68.95
S298 (cal/mol*K) = 20.86
G298 (kcal/mol) = -75.17 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3(20), CO(14); O(6), H(5); O(6), H2(8);
O(6)+CH3(20)=H(5)+H2(8)+CO(14) 2.384000e+13 0.000 0.000
|
| 103. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(2.735e+09,'cm^3/(mol*s)'), n=0.734, Ea=(-2.177,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -70.18
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -68.10 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3(20), CH2O(21); OH(7), H2(8);
OH(7)+CH3(20)=H2(8)+CH2O(21) 2.735000e+09 0.734 -2.177
|
| 108. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -99.76
S298 (cal/mol*K) = -6.86
G298 (kcal/mol) = -97.71 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3(20), C2H2(24); C(T)(17), H(5);
C(T)(17)+CH3(20)=H(5)+C2H2(24) 5.000000e+13 0.000 0.000
|
| 125. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -84.02
S298 (cal/mol*K) = -4.22
G298 (kcal/mol) = -82.76 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3O(28), CH2O(21); CH3(20), CH4(3);
CH3(20)+CH3O(28)=CH2O(21)+CH4(3) 2.400000e+13 0.000 0.000
|
| 126. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.0 | +4.4 | +5.2 | +5.6 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(11,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -37.52
S298 (cal/mol*K) = -4.13
G298 (kcal/mol) = -36.29 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3O(28), CO2(15); CO(14), CH3(20);
CO(14)+CH3O(28)=CO2(15)+CH3(20) 6.000000e+12 0.000 11.000
|
| 135. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -7.99
G298 (kcal/mol) = -73.16 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2OH(34), CH2O(21); CH3(20), CH4(3);
CH3(20)+CH2OH(34)=CH2O(21)+CH4(3) 2.400000e+13 0.000 0.000
|
| 150. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -13.0 | -3.0 | +0.5 | +2.4 |
|---|
Arrhenius(A=(358000,'cm^3/(mol*s)'), n=2.27, Ea=(42.76,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 47.38
S298 (cal/mol*K) = 6.59
G298 (kcal/mol) = 45.42 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH2OH(34); O2(4), HO2(12);
O2(4)+CH3OH(27)=HO2(12)+CH2OH(34) 3.580000e+05 2.270 42.760
|
| 151. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.4 | +2.3 | +3.9 | +4.9 |
|---|
Arrhenius(A=(2.28e-05,'cm^3/(mol*s)'), n=5.06, Ea=(10.213,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 9.82
S298 (cal/mol*K) = 2.17
G298 (kcal/mol) = 9.17 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH2OH(34); HO2(12), H2O2(13);
HO2(12)+CH3OH(27)=H2O2(13)+CH2OH(34) 2.280000e-05 5.060 10.213
|
| 152. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.5 | +1.3 | +3.2 | +4.4 |
|---|
Arrhenius(A=(0.0334,'cm^3/(mol*s)'), n=4.12, Ea=(16.233,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 18.29
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = 18.77 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH3O(28); HO2(12), H2O2(13);
HO2(12)+CH3OH(27)=H2O2(13)+CH3O(28) 3.340000e-02 4.120 16.233
|
| 153. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.2 | +6.8 | +6.6 |
|---|
Arrhenius(A=(9.04e+18,'cm^3/(mol*s)'), n=-1.93, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -85.07
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -84.41 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH2O(21); CH(18), CH3(20);
CH(18)+CH3OH(27)=CH2O(21)+CH3(20) 9.040000e+18 -1.930 0.000
|
| 154. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +3.5 | +4.6 | +5.3 |
|---|
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7.175,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -13.75
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -13.99 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH2OH(34); CH2(T)(19), CH3(20);
CH2(T)(19)+CH3OH(27)=CH3(20)+CH2OH(34) 3.200000e+01 3.200 7.175
|
| 155. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.5 | +2.9 | +4.0 | +4.6 |
|---|
Arrhenius(A=(14.5,'cm^3/(mol*s)'), n=3.1, Ea=(6.94,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -5.27
S298 (cal/mol*K) = -2.96
G298 (kcal/mol) = -4.39 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH3O(28); CH2(T)(19), CH3(20);
CH2(T)(19)+CH3OH(27)=CH3(20)+CH3O(28) 1.450000e+01 3.100 6.940
|
| 156. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.0 | +6.9 | +6.9 |
|---|
Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -14.25
S298 (cal/mol*K) = -1.53
G298 (kcal/mol) = -13.80 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH3O(28); CH2(S)(26), CH3(20);
CH2(S)(26)+CH3OH(27)=CH3(20)+CH3O(28) 7.000000e+12 0.000 -0.550
|
| 157. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -22.73
S298 (cal/mol*K) = 2.24
G298 (kcal/mol) = -23.40 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3OH(27), CH2OH(34); CH2(S)(26), CH3(20);
CH2(S)(26)+CH3OH(27)=CH3(20)+CH2OH(34) 2.000000e+13 0.000 -0.550
|
| 160. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -36.41
S298 (cal/mol*K) = -2.91
G298 (kcal/mol) = -35.54 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C2H(23), C2H2(24); CH3OH(27), CH2OH(34);
CH3OH(27)+C2H(23)=CH2OH(34)+C2H2(24) 6.000000e+12 0.000 0.000
|
| 161. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -27.94
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -25.95 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C2H(23), C2H2(24); CH3OH(27), CH3O(28);
CH3OH(27)+C2H(23)=CH3O(28)+C2H2(24) 1.200000e+12 0.000 0.000
|
| 162. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +3.5 | +4.6 | +5.3 |
|---|
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7.175,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -14.02
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = -13.27 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C2H3(30), C2H4(31); CH3OH(27), CH2OH(34);
CH3OH(27)+C2H3(30)=CH2OH(34)+C2H4(31) 3.200000e+01 3.200 7.175
|
| 163. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.5 | +2.9 | +4.0 | +4.6 |
|---|
Arrhenius(A=(14.5,'cm^3/(mol*s)'), n=3.1, Ea=(6.94,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -5.55
S298 (cal/mol*K) = -6.29
G298 (kcal/mol) = -3.68 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C2H3(30), C2H4(31); CH3OH(27), CH3O(28);
CH3OH(27)+C2H3(30)=CH3O(28)+C2H4(31) 1.450000e+01 3.100 6.940
|
| 171. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.2 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.95e+13,'cm^3/(mol*s)'), n=0, Ea=(1.113,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -53.78
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = -52.99 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: HCCO(22), CO2(15); O(6), CH(18);
O(6)+HCCO(22)=CO2(15)+CH(18) 2.950000e+13 0.000 1.113
|
| 191. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.3 | +5.4 | +5.4 |
|---|
Arrhenius(A=(3.61e+11,'cm^3/(mol*s)'), n=0, Ea=(1.351,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -27.56
S298 (cal/mol*K) = 10.91
G298 (kcal/mol) = -30.81 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2CO(29), HCO(16); O(6), HCO(16);
O(6)+CH2CO(29)=HCO(16)+HCO(16) 3.610000e+11 0.000 1.351
|
| 192. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.3 | +5.4 | +5.4 |
|---|
Arrhenius(A=(3.61e+11,'cm^3/(mol*s)'), n=0, Ea=(1.351,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -100.37
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -101.32 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2CO(29), CH2O(21); O(6), CO(14);
O(6)+CH2CO(29)=CO(14)+CH2O(21) 3.610000e+11 0.000 1.351
|
| 194. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.1 | +6.0 | +5.9 |
|---|
Arrhenius(A=(6.8e+11,'cm^3/(mol*s)'), n=0, Ea=(-1.013,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -56.15
S298 (cal/mol*K) = -4.16
G298 (kcal/mol) = -54.91 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2CO(29), CO2(15); OH(7), CH3(20);
OH(7)+CH2CO(29)=CO2(15)+CH3(20) 6.800000e+11 0.000 -1.013
|
| 195. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.2 | +6.2 | +6.1 |
|---|
Arrhenius(A=(1.01e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.013,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -27.10
S298 (cal/mol*K) = 3.74
G298 (kcal/mol) = -28.21 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2CO(29), CH2OH(34); OH(7), CO(14);
OH(7)+CH2CO(29)=CO(14)+CH2OH(34) 1.010000e+12 0.000 -1.013
|
| 196. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.2 | +8.2 | +8.2 | +8.2 |
|---|
Arrhenius(A=(1.45e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -85.81
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -86.30 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2CO(29), C2H3(30); CH(18), CO(14);
CH(18)+CH2CO(29)=CO(14)+C2H3(30) 1.450000e+14 0.000 0.000
|
| 202. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -34.68
S298 (cal/mol*K) = 0.21
G298 (kcal/mol) = -34.75 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C2H3(30), HCO(16); OH(7), CH3(20);
OH(7)+C2H3(30)=HCO(16)+CH3(20) 6.000000e+12 0.000 0.000
|
| 203. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -30.18
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = -27.63 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C2H3(30), CH3CO(35); OH(7), H(5);
OH(7)+C2H3(30)=H(5)+CH3CO(35) 3.000000e+12 0.000 0.000
|
| 213. |
+ .png) |
⇔ |
+ + (19).png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.2 | +8.2 | +8.2 | +8.2 |
|---|
Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -12.46
S298 (cal/mol*K) = 24.70
G298 (kcal/mol) = -19.82 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2CHO(36), CO2(15); O(6), H(5); O(6), CH2(T)(19);
O(6)+CH2CHO(36)=H(5)+CO2(15)+CH2(T)(19) 1.580000e+14 0.000 0.000
|
| 215. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -6.71
S298 (cal/mol*K) = 5.89
G298 (kcal/mol) = -8.47 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH2CHO(36), CH2OH(34); OH(7), HCO(16);
OH(7)+CH2CHO(36)=HCO(16)+CH2OH(34) 3.010000e+13 0.000 0.000
|
| 225. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +4.4 | +4.4 | +4.4 |
|---|
Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -6.67
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -6.52 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3CO(35), CH2CO(29); O2(4), HO2(12);
O2(4)+CH3CO(35)=HO2(12)+CH2CO(29) 2.300000e+10 0.000 0.000
|
| 226. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -62.39
S298 (cal/mol*K) = -8.07
G298 (kcal/mol) = -59.98 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3CO(35), CH2CO(29); CH3(20), CH4(3);
CH3(20)+CH3CO(35)=CH4(3)+CH2CO(29) 6.080000e+12 0.000 0.000
|
| 227. |
.png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -20.7 | -2.4 | +3.2 | +5.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -20.7 | -2.4 | +3.6 | +6.1 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(5.44e+21,'s^-1'), n=-1.74, Ea=(86.364,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+58,'cm^3/(mol*s)'), n=-11.3, Ea=(95.922,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}, comment="""Warning: SRI parameters from chemkin file ignored on import.""") |
|
H298 (kcal/mol) = -4.55
S298 (cal/mol*K) = 28.62
G298 (kcal/mol) = -13.08 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3CHO(37), CO(14); CH3CHO(37), CH4(3);
! Warning: SRI parameters from chemkin file ignored on import.
CH3CHO(37)(+M)=CO(14)+CH4(3)(+M) 5.440e+21 -1.740 86.364
LOW/ 2.290e+58 -11.300 95.922 /
|
| 229. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +6.3 | +6.6 | +6.9 |
|---|
Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2.405,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -8.09
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -8.89 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3CHO(37), CH2CHO(36); H(5), H2(8);
H(5)+CH3CHO(37)=H2(8)+CH2CHO(36) 2.050000e+09 1.160 2.405
|
| 231. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.1 | +6.2 | +6.3 |
|---|
Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1.808,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -6.69
S298 (cal/mol*K) = 4.34
G298 (kcal/mol) = -7.98 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: CH3CHO(37), CH2CHO(36); O(6), OH(7);
O(6)+CH3CHO(37)=OH(7)+CH2CHO(36) 2.920000e+12 0.000 1.808
|
| 241. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.1 | +6.3 | +6.5 |
|---|
Arrhenius(A=(3.7e+09,'cm^3/(mol*s)'), n=0.907, Ea=(0.839,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -15.51
S298 (cal/mol*K) = -1.47
G298 (kcal/mol) = -15.07 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C2H4(31), CH2CHO(36); O(6), H(5);
O(6)+C2H4(31)=H(5)+CH2CHO(36) 3.700000e+09 0.907 0.839
|
| 244. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +3.8 | +4.3 | +4.6 |
|---|
Arrhenius(A=(178000,'cm^3/(mol*s)'), n=1.68, Ea=(2.06,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -12.34
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = -13.05 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C2H4(31), CH2O(21); OH(7), CH3(20);
OH(7)+C2H4(31)=CH2O(21)+CH3(20) 1.780000e+05 1.680 2.060
|
| 245. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +5.0 | +5.7 | +6.2 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=3.91, Ea=(1.723,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(319000,'cm^3/(mol*s)'), n=2.19, Ea=(5.256,'kcal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = -8.82
S298 (cal/mol*K) = -5.81
G298 (kcal/mol) = -7.09 |
|
|
! Library reaction: FFCM1(-)
OH(7)+C2H4(31)=H(5)+CH3CHO(37) 2.380000e-02 3.910 1.723
DUPLICATE
! Library reaction: FFCM1(-)
OH(7)+C2H4(31)=H(5)+CH3CHO(37) 3.190000e+05 2.190 5.256
DUPLICATE
|
| 253. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(2.94e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -67.16
S298 (cal/mol*K) = -1.40
G298 (kcal/mol) = -66.74 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C2H5(33), C2H4(31); O(6), OH(7);
O(6)+C2H5(33)=OH(7)+C2H4(31) 2.940000e+13 0.000 0.000
|
| 255. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -69.43
S298 (cal/mol*K) = -8.83
G298 (kcal/mol) = -66.80 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C2H5(33), C2H4(31); CH3(20), CH4(3);
CH3(20)+C2H5(33)=CH4(3)+C2H4(31) 9.000000e+11 0.000 0.000
|
| 256. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.9 | +5.8 | +6.4 |
|---|
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.81, Ea=(5.86,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -12.64
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = -11.73 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C2H5(33), C2H6(32); CH2O(21), HCO(16);
CH2O(21)+C2H5(33)=HCO(16)+C2H6(32) 5.500000e+03 2.810 5.860
|
| 257. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +3.5 | +4.6 | +5.3 |
|---|
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7.175,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = -3.39
G298 (kcal/mol) = -3.30 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C2H5(33), C2H6(32); CH3OH(27), CH2OH(34);
CH3OH(27)+C2H5(33)=CH2OH(34)+C2H6(32) 3.200000e+01 3.200 7.175
|
| 261. |
+ .png) |
⇔ |
+ .png) |
FFCM1(-) |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.1 | +8.1 | +8.1 | +8.1 |
|---|
Arrhenius(A=(1.077e+14,'cm^3/(mol*s)'), n=0, Ea=(-0.262,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -74.65
S298 (cal/mol*K) = 0.32
G298 (kcal/mol) = -74.74 |
|
|
! Library reaction: FFCM1(-)
! Flux pairs: C2H6(32), C2H4(31); CH(18), CH3(20);
CH(18)+C2H6(32)=CH3(20)+C2H4(31) 1.077000e+14 0.000 -0.262
|
| 267. |
+ (26).png) |
⇔ |
.png) |
1,2_Insertion_carbene |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.1 | +0.5 | +1.3 | +1.7 |
|---|
Arrhenius(A=(2.10847e+11,'cm^3/(mol*s)'), n=-0.668, Ea=(12.867,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [carbene;H2] + [carbene-HH;R_H] for rate rule [carbene-HH;H2]
Euclidian distance = 1.0
family: 1,2_Insertion_carbene""") |
|
H298 (kcal/mol) = -120.35
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83 |
|
|
! Template reaction: 1,2_Insertion_carbene
! Flux pairs: CH2(S)(26), CH4(3); H2(8), CH4(3);
! Estimated using average of templates [carbene;H2] + [carbene-HH;R_H] for rate rule [carbene-HH;H2]
! Euclidian distance = 1.0
! family: 1,2_Insertion_carbene
H2(8)+CH2(S)(26)=CH4(3) 2.108471e+11 -0.668 12.867
|
| 268. |
+ .png) |
⇔ |
.png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.1 | +7.2 | +7.3 |
|---|
Arrhenius(A=(1.23145e+10,'cm^3/(mol*s)'), n=0.968, Ea=(-0.479,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;O_birad] for rate rule [O_pri_rad;O_birad]
Euclidian distance = 2.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -65.70
S298 (cal/mol*K) = -27.84
G298 (kcal/mol) = -57.40 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: OH(7), HO2(12); O(6), HO2(12);
! Estimated using template [O_rad;O_birad] for rate rule [O_pri_rad;O_birad]
! Euclidian distance = 2.0
! family: Birad_R_Recombination
O(6)+OH(7)=HO2(12) 1.231447e+10 0.968 -0.479
|
| 269. |
+ .png) |
⇔ |
.png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.5 | +7.8 | +7.9 |
|---|
Arrhenius(A=(5.25069e+09,'cm^3/(mol*s)'), n=1.273, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O Total Standard Deviation in ln(k): 11.5401827615
Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O]
Euclidian distance = 0
family: R_Recombination""") |
|
H298 (kcal/mol) = -86.93
S298 (cal/mol*K) = -26.25
G298 (kcal/mol) = -79.11 |
|
|
! Template reaction: R_Recombination
! Flux pairs: HO2(12), H2O2(13); H(5), H2O2(13);
! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O Total Standard
! Deviation in ln(k): 11.5401827615
! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O]
! Euclidian distance = 0
! family: R_Recombination
H(5)+HO2(12)=H2O2(13) 5.250690e+09 1.273 0.000
|
| 270. |
+ (17).png) |
⇔ |
.png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -81.12
S298 (cal/mol*K) = -19.35
G298 (kcal/mol) = -75.36 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: H(5), CH(18); C(T)(17), CH(18);
! Estimated using an average for rate rule [H_rad;Birad]
! Euclidian distance = 0
! family: Birad_R_Recombination
H(5)+C(T)(17)=CH(18) 1.000000e+13 0.000 0.000
|
| 271. |
+ .png) |
⇔ |
.png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.9 |
|---|
Arrhenius(A=(1.29807e+09,'cm^3/(mol*s)'), n=1.068, Ea=(-2.091,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Ct_rad;O_birad]
Euclidian distance = 1.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -152.86
S298 (cal/mol*K) = -31.33
G298 (kcal/mol) = -143.53 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: C2H(23), HCCO(22); O(6), HCCO(22);
! Estimated using template [Y_rad;O_birad] for rate rule [Ct_rad;O_birad]
! Euclidian distance = 1.0
! family: Birad_R_Recombination
O(6)+C2H(23)=HCCO(22) 1.298065e+09 1.068 -2.091
|
| 272. |
+ .png) |
⇔ |
(26).png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.1 | +8.2 | +8.2 | +8.2 |
|---|
Arrhenius(A=(5.37e+13,'cm^3/(mol*s)'), n=0.154, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O Total Standard Deviation in ln(k): 6.12580189805
Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O]
Euclidian distance = 0
family: R_Recombination""") |
|
H298 (kcal/mol) = -91.88
S298 (cal/mol*K) = -25.86
G298 (kcal/mol) = -84.17 |
|
|
! Template reaction: R_Recombination
! Flux pairs: CH(18), CH2(S)(26); H(5), CH2(S)(26);
! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O Total Standard Deviation in ln(k): 6.12580189805
! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O]
! Euclidian distance = 0
! family: R_Recombination
H(5)+CH(18)=CH2(S)(26) 5.370000e+13 0.154 0.000
|
| 273. |
+ .png) |
⇔ |
.png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.9 |
|---|
Arrhenius(A=(1.29807e+09,'cm^3/(mol*s)'), n=1.068, Ea=(-2.091,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_methyl;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -89.85
S298 (cal/mol*K) = -30.50
G298 (kcal/mol) = -80.76 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: CH3(20), CH3O(28); O(6), CH3O(28);
! Estimated using template [Y_rad;O_birad] for rate rule [C_methyl;O_birad]
! Euclidian distance = 3.0
! family: Birad_R_Recombination
O(6)+CH3(20)=CH3O(28) 1.298065e+09 1.068 -2.091
|
| 274. |
.png) |
⇔ |
.png) |
intra_H_migration |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.7 | +4.3 | +7.1 | +8.6 |
|---|
Arrhenius(A=(25600,'s^-1'), n=2.36, Ea=(33.1,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 345 CH3O <=> CH3O-2 in intra_H_migration/training
This reaction matched rate rule [R2H_S;O_rad_out;Cs_H_out_2H]
family: intra_H_migration""") |
|
H298 (kcal/mol) = 8.47
S298 (cal/mol*K) = -3.77
G298 (kcal/mol) = 9.60 |
|
|
! Template reaction: intra_H_migration
! Flux pairs: CH2OH(34), CH3O(28);
! Matched reaction 345 CH3O <=> CH3O-2 in intra_H_migration/training
! This reaction matched rate rule [R2H_S;O_rad_out;Cs_H_out_2H]
! family: intra_H_migration
CH2OH(34)=CH3O(28) 2.560000e+04 2.360 33.100
|
| 275. |
+ .png) |
⇔ |
.png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +8.0 | +8.0 | +8.1 |
|---|
Arrhenius(A=(1.1386e+13,'cm^3/(mol*s)'), n=0.309, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R Total Standard Deviation in ln(k): 6.45665544921
Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R]
Euclidian distance = 0
family: R_Recombination""") |
|
H298 (kcal/mol) = -106.19
S298 (cal/mol*K) = -28.59
G298 (kcal/mol) = -97.67 |
|
|
! Template reaction: R_Recombination
! Flux pairs: HCCO(22), CH2CO(29); H(5), CH2CO(29);
! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R Total
! Standard Deviation in ln(k): 6.45665544921
! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R]
! Euclidian distance = 0
! family: R_Recombination
H(5)+HCCO(22)=CH2CO(29) 1.138600e+13 0.309 0.000
|
| 276. |
+ .png) |
⇔ |
.png) |
1,2_Insertion_carbene |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(1.74695e+12,'cm^3/(mol*s)'), n=0.189, Ea=(-0.354,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [carbene-HH;Cs_H] for rate rule [carbene-HH;C_methane]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: 1,2_Insertion_carbene""") |
|
H298 (kcal/mol) = -104.75
S298 (cal/mol*K) = -34.94
G298 (kcal/mol) = -94.34 |
|
|
! Template reaction: 1,2_Insertion_carbene
! Flux pairs: CH2(S)(26), C2H6(32); CH4(3), C2H6(32);
! Estimated using template [carbene-HH;Cs_H] for rate rule [carbene-HH;C_methane]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 4.0
! family: 1,2_Insertion_carbene
CH2(S)(26)+CH4(3)=C2H6(32) 1.746952e+12 0.189 -0.354
|
| 277. |
+ .png) |
⇔ |
.png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.4 | +7.4 | +7.5 |
|---|
Arrhenius(A=(1.04989e+12,'cm^3/(mol*s)'), n=0.418, Ea=(-0.453,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_methyl;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -99.79
S298 (cal/mol*K) = -33.95
G298 (kcal/mol) = -89.67 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: CH3(20), C2H5(33); CH2(T)(19), C2H5(33);
! Estimated using template [Y_rad;Birad] for rate rule [C_methyl;Birad]
! Euclidian distance = 3.0
! family: Birad_R_Recombination
CH2(T)(19)+CH3(20)=C2H5(33) 1.049894e+12 0.418 -0.453
|
| 278. |
+ (19).png) |
⇔ |
.png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.1 | +7.2 | +7.3 |
|---|
Arrhenius(A=(1.23145e+10,'cm^3/(mol*s)'), n=0.968, Ea=(-0.479,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -106.01
S298 (cal/mol*K) = -32.40
G298 (kcal/mol) = -96.36 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: OH(7), CH2OH(34); CH2(T)(19), CH2OH(34);
! Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad]
! Euclidian distance = 2.0
! family: Birad_R_Recombination
OH(7)+CH2(T)(19)=CH2OH(34) 1.231447e+10 0.968 -0.479
|
| 279. |
+ .png) |
⇔ |
.png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.6 | +7.1 | +7.4 |
|---|
Arrhenius(A=(2.30046e+08,'cm^3/(mol*s)'), n=1.61, Ea=(2.627,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 186 H + C2H2O-2 <=> C2H3O in R_Addition_MultipleBond/training
This reaction matched rate rule [Cds-HH_Ck;HJ]
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -42.70
S298 (cal/mol*K) = -21.31
G298 (kcal/mol) = -36.34 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: CH2CO(29), CH3CO(35); H(5), CH3CO(35);
! Matched reaction 186 H + C2H2O-2 <=> C2H3O in R_Addition_MultipleBond/training
! This reaction matched rate rule [Cds-HH_Ck;HJ]
! family: R_Addition_MultipleBond
H(5)+CH2CO(29)=CH3CO(35) 2.300458e+08 1.610 2.627
|
| 280. |
.png) |
⇔ |
.png) |
intra_H_migration |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.6 | +4.5 | +7.4 | +9.0 |
|---|
Arrhenius(A=(17481.2,'s^-1'), n=2.561, Ea=(33.816,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_2H;XH_out] for rate rule [R2H_S;C_rad_out_2H;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration""") |
|
H298 (kcal/mol) = -6.70
S298 (cal/mol*K) = 1.88
G298 (kcal/mol) = -7.26 |
|
|
! Template reaction: intra_H_migration
! Flux pairs: CH2CHO(36), CH3CO(35);
! Estimated using template [R2H_S;C_rad_out_2H;XH_out] for rate rule [R2H_S;C_rad_out_2H;CO_H_out]
! Euclidian distance = 1.0
! family: intra_H_migration
CH2CHO(36)=CH3CO(35) 1.748116e+04 2.561 33.816
|
| 281. |
+ (19).png) |
⇔ |
.png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.4 | +7.4 | +7.5 |
|---|
Arrhenius(A=(1.04989e+12,'cm^3/(mol*s)'), n=0.418, Ea=(-0.453,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_pri_rad;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -99.30
S298 (cal/mol*K) = -38.30
G298 (kcal/mol) = -87.89 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: HCO(16), CH2CHO(36); CH2(T)(19), CH2CHO(36);
! Estimated using template [Y_rad;Birad] for rate rule [CO_pri_rad;Birad]
! Euclidian distance = 3.0
! family: Birad_R_Recombination
HCO(16)+CH2(T)(19)=CH2CHO(36) 1.049894e+12 0.418 -0.453
|
| 282. |
+ .png) |
⇔ |
.png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.9 |
|---|
Arrhenius(A=(1.29807e+09,'cm^3/(mol*s)'), n=1.068, Ea=(-2.091,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -126.29
S298 (cal/mol*K) = -32.41
G298 (kcal/mol) = -116.63 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: C2H3(30), CH2CHO(36); O(6), CH2CHO(36);
! Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad]
! Euclidian distance = 3.0
! family: Birad_R_Recombination
O(6)+C2H3(30)=CH2CHO(36) 1.298065e+09 1.068 -2.091
|
| 284. |
+ (19).png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.0 | +3.4 | +4.0 | +4.4 |
|---|
Arrhenius(A=(340423,'cm^3/(mol*s)'), n=1.61, Ea=(4.377,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;CH2_triplet] for rate rule [OH_rad_H;CH2_triplet]
Euclidian distance = 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -7.69
S298 (cal/mol*K) = -5.67
G298 (kcal/mol) = -6.00 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;CH2_triplet] for rate rule [OH_rad_H;CH2_triplet]
! Euclidian distance = 2.0
! family: H_Abstraction
OH(7)+CH2(T)(19)=O(6)+CH3(20) 3.404229e+05 1.610 4.377
|
| 287. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(4.89273e+12,'cm^3/(mol*s)'), n=0.25, Ea=(-0.148,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_COrad] + [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -61.51
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = -60.83 |
|
|
! Template reaction: Disproportionation
! Estimated using average of templates [Y_rad;Cmethyl_COrad] + [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_COrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
H(5)+CH3CO(35)=H2(8)+CH2CO(29) 4.892727e+12 0.250 -0.148
|
| 288. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 13 HO + C2H5 <=> H2O + C2H4 in Disproportionation/training
This reaction matched rate rule [O_pri_rad;Cmethyl_Csrad]
family: Disproportionation""") |
|
H298 (kcal/mol) = -83.12
S298 (cal/mol*K) = -5.74
G298 (kcal/mol) = -81.41 |
|
|
! Template reaction: Disproportionation
! Flux pairs: OH(7), H2O(9); C2H5(33), C2H4(31);
! Matched reaction 13 HO + C2H5 <=> H2O + C2H4 in Disproportionation/training
! This reaction matched rate rule [O_pri_rad;Cmethyl_Csrad]
! family: Disproportionation
OH(7)+C2H5(33)=H2O(9)+C2H4(31) 7.230000e+13 0.000 0.000
|
| 289. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.8 | +7.2 | +7.3 |
|---|
Arrhenius(A=(8.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5.313,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 238 CH3CHO_r1 + OH <=> CH2CHO_p + H2O_p in H_Abstraction/training
This reaction matched rate rule [O_pri;C_rad/H2/CO]
family: H_Abstraction""") |
|
H298 (kcal/mol) = -22.64
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -22.64 |
|
|
! Template reaction: H_Abstraction
! Matched reaction 238 CH3CHO_r1 + OH <=> CH2CHO_p + H2O_p in H_Abstraction/training
! This reaction matched rate rule [O_pri;C_rad/H2/CO]
! family: H_Abstraction
OH(7)+CH3CHO(37)=H2O(9)+CH2CHO(36) 8.500000e+13 0.000 5.313
|
| 290. |
+ (19).png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.4 | +7.1 | +7.4 |
|---|
Arrhenius(A=(1.926e+07,'cm^3/(mol*s)'), n=2, Ea=(4,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Y_1centerbirad] for rate rule [H2O2;CH2_triplet]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -23.57
S298 (cal/mol*K) = -1.37
G298 (kcal/mol) = -23.16 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [H2O2;Y_1centerbirad] for rate rule [H2O2;CH2_triplet]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
H2O2(13)+CH2(T)(19)=HO2(12)+CH3(20) 1.926000e+07 2.000 4.000
|
| 291. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.0 | +4.0 | +4.8 | +5.3 |
|---|
Arrhenius(A=(359252,'cm^3/(mol*s)'), n=1.943, Ea=(6.483,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Y_rad] for rate rule [H2O2;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -46.23
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -44.72 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [H2O2;Y_rad] for rate rule [H2O2;Ct_rad/Ct]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
H2O2(13)+C2H(23)=HO2(12)+C2H2(24) 3.592520e+05 1.943 6.483
|
| 293. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +4.6 | +4.6 | +4.7 |
|---|
Arrhenius(A=(3.52851e+07,'cm^3/(mol*s)'), n=0.897, Ea=(-1.454,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -19.25
S298 (cal/mol*K) = -2.34
G298 (kcal/mol) = -18.55 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
H2O2(13)+HCCO(22)=HO2(12)+CH2CO(29) 3.528507e+07 0.897 -1.454
|
| 295. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.1 | +2.0 | +3.7 | +4.5 |
|---|
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(23.248,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 240 CH3CHO_r1 + HO2_r3 <=> CH2CHO_p + H2O2_p13 in H_Abstraction/training
This reaction matched rate rule [C/H3/CO;O_rad/NonDeO]
family: H_Abstraction""") |
|
H298 (kcal/mol) = 9.19
S298 (cal/mol*K) = 0.04
G298 (kcal/mol) = 9.17 |
|
|
! Template reaction: H_Abstraction
! Matched reaction 240 CH3CHO_r1 + HO2_r3 <=> CH2CHO_p + H2O2_p13 in H_Abstraction/training
! This reaction matched rate rule [C/H3/CO;O_rad/NonDeO]
! family: H_Abstraction
HO2(12)+CH3CHO(37)=H2O2(13)+CH2CHO(36) 1.100000e+13 0.000 23.248
|
| 296. |
+ .png) |
⇔ |
+ .png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +6.7 | +6.3 | +6.0 |
|---|
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(2.355,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO]
Euclidian distance = 1.0
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -71.32
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = -69.77 |
|
|
! Template reaction: CO_Disproportionation
! Flux pairs: HO2(12), H2O2(13); HCO(16), CO(14);
! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO]
! Euclidian distance = 1.0
! family: CO_Disproportionation
HO2(12)+HCO(16)=H2O2(13)+CO(14) 1.240000e+23 -3.290 2.355
|
| 297. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 67 HO2-2 + CH3O <=> H2O2 + CH2O in Disproportionation/training
This reaction matched rate rule [O_rad/NonDeO;O_Csrad]
family: Disproportionation""") |
|
H298 (kcal/mol) = -57.40
S298 (cal/mol*K) = -4.86
G298 (kcal/mol) = -55.95 |
|
|
! Template reaction: Disproportionation
! Flux pairs: HO2(12), H2O2(13); CH2OH(34), CH2O(21);
! Matched reaction 67 HO2-2 + CH3O <=> H2O2 + CH2O in Disproportionation/training
! This reaction matched rate rule [O_rad/NonDeO;O_Csrad]
! family: Disproportionation
HO2(12)+CH2OH(34)=H2O2(13)+CH2O(21) 1.210000e+13 0.000 0.000
|
| 298. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;Cmethyl_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -65.87
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -65.55 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_rad/NonDeO;Cmethyl_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
HO2(12)+CH3O(28)=H2O2(13)+CH2O(21) 9.000000e+11 0.000 0.000
|
| 299. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.2 | +7.5 |
|---|
Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -51.34
S298 (cal/mol*K) = -6.88
G298 (kcal/mol) = -49.29 |
|
|
! Template reaction: Disproportionation
! Flux pairs: HO2(12), H2O2(13); C2H3(30), C2H2(24);
! Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
HO2(12)+C2H3(30)=H2O2(13)+C2H2(24) 2.800000e+04 2.690 -1.610
|
| 300. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;Cmethyl_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -44.24
S298 (cal/mol*K) = -4.94
G298 (kcal/mol) = -42.77 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_rad/NonDeO;Cmethyl_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_COrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
HO2(12)+CH3CO(35)=H2O2(13)+CH2CO(29) 9.000000e+11 0.000 0.000
|
| 301. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.4 | +6.6 | +6.7 |
|---|
Arrhenius(A=(1.46482e+08,'cm^3/(mol*s)'), n=1.345, Ea=(-0.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -50.94
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -50.03 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
HO2(12)+CH2CHO(36)=H2O2(13)+CH2CO(29) 1.464815e+08 1.345 -0.800
|
| 303. |
+ (19).png) |
⇔ |
+ .png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;HCO] for rate rule [CH2_triplet;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -94.88
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -92.92 |
|
|
! Template reaction: CO_Disproportionation
! Flux pairs: CH2(T)(19), CH3(20); HCO(16), CO(14);
! Estimated using template [Y_1centerbirad;HCO] for rate rule [CH2_triplet;HCO]
! Euclidian distance = 2.0
! family: CO_Disproportionation
HCO(16)+CH2(T)(19)=CO(14)+CH3(20) 3.010000e+13 0.000 0.000
|
| 304. |
+ .png) |
⇔ |
+ .png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training
This reaction matched rate rule [CO_pri_rad;HCO]
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -72.81
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -70.51 |
|
|
! Template reaction: CO_Disproportionation
! Flux pairs: HCO(16), CH2O(21); HCO(16), CO(14);
! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training
! This reaction matched rate rule [CO_pri_rad;HCO]
! family: CO_Disproportionation
HCO(16)+HCO(16)=CO(14)+CH2O(21) 1.800000e+13 0.000 0.000
|
| 305. |
+ .png) |
⇔ |
+ .png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;HCO] for rate rule [Ct_rad/Ct;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -117.55
S298 (cal/mol*K) = -10.29
G298 (kcal/mol) = -114.48 |
|
|
! Template reaction: CO_Disproportionation
! Flux pairs: C2H(23), C2H2(24); HCO(16), CO(14);
! Estimated using template [Y_rad;HCO] for rate rule [Ct_rad/Ct;HCO]
! Euclidian distance = 2.0
! family: CO_Disproportionation
HCO(16)+C2H(23)=CO(14)+C2H2(24) 1.000000e+13 0.000 0.000
|
| 306. |
+ .png) |
⇔ |
+ .png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training
This reaction matched rate rule [O_rad/NonDeC;HCO]
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -89.61
S298 (cal/mol*K) = -3.61
G298 (kcal/mol) = -88.54 |
|
|
! Template reaction: CO_Disproportionation
! Flux pairs: CH3O(28), CH3OH(27); HCO(16), CO(14);
! Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training
! This reaction matched rate rule [O_rad/NonDeC;HCO]
! family: CO_Disproportionation
HCO(16)+CH3O(28)=CO(14)+CH3OH(27) 9.030000e+13 0.000 0.000
|
| 307. |
+ .png) |
⇔ |
+ .png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training
This reaction matched rate rule [C_rad/H2/O;HCO]
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -81.14
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -78.94 |
|
|
! Template reaction: CO_Disproportionation
! Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training
! This reaction matched rate rule [C_rad/H2/O;HCO]
! family: CO_Disproportionation
HCO(16)+CH2OH(34)=CO(14)+CH3OH(27) 1.000000e+13 0.000 0.000
|
| 308. |
+ .png) |
⇔ |
+ .png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 6 used for Cd_pri_rad;HCO
Exact match found for rate rule [Cd_pri_rad;HCO]
Euclidian distance = 0
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -90.57
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -88.32 |
|
|
! Template reaction: CO_Disproportionation
! Flux pairs: HCCO(22), CH2CO(29); HCO(16), CO(14);
! From training reaction 6 used for Cd_pri_rad;HCO
! Exact match found for rate rule [Cd_pri_rad;HCO]
! Euclidian distance = 0
! family: CO_Disproportionation
HCO(16)+HCCO(22)=CO(14)+CH2CO(29) 9.033000e+13 0.000 0.000
|
| 310. |
+ .png) |
⇔ |
+ .png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training
This reaction matched rate rule [C_rad/H2/Cs;HCO]
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = -10.77
G298 (kcal/mol) = -82.24 |
|
|
! Template reaction: CO_Disproportionation
! Flux pairs: C2H5(33), C2H6(32); HCO(16), CO(14);
! Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training
! This reaction matched rate rule [C_rad/H2/Cs;HCO]
! family: CO_Disproportionation
HCO(16)+C2H5(33)=CO(14)+C2H6(32) 4.300000e+13 0.000 0.000
|
| 311. |
+ .png) |
⇔ |
+ .png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.38305e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;HCO] for rate rule [C_rad/H2/CO;HCO]
Euclidian distance = 1.0
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -80.51
S298 (cal/mol*K) = -5.25
G298 (kcal/mol) = -78.94 |
|
|
! Template reaction: CO_Disproportionation
! Flux pairs: CH2CHO(36), CH3CHO(37); HCO(16), CO(14);
! Estimated using template [C_pri_rad;HCO] for rate rule [C_rad/H2/CO;HCO]
! Euclidian distance = 1.0
! family: CO_Disproportionation
HCO(16)+CH2CHO(36)=CO(14)+CH3CHO(37) 2.383046e+13 0.000 0.000
|
| 312. |
+ .png) |
⇔ |
+ .png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -73.81
S298 (cal/mol*K) = -7.13
G298 (kcal/mol) = -71.68 |
|
|
! Template reaction: CO_Disproportionation
! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO]
! Euclidian distance = 2.0
! family: CO_Disproportionation
HCO(16)+CH3CO(35)=CO(14)+CH3CHO(37) 1.800000e+13 0.000 0.000
|
| 313. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 55 CH2 + CH3O <=> CH3 + CH2O in Disproportionation/training
This reaction matched rate rule [CH2_triplet;O_Csrad]
family: Disproportionation""") |
|
H298 (kcal/mol) = -80.96
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -79.11 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2(T)(19), CH3(20); CH2OH(34), CH2O(21);
! Matched reaction 55 CH2 + CH3O <=> CH3 + CH2O in Disproportionation/training
! This reaction matched rate rule [CH2_triplet;O_Csrad]
! family: Disproportionation
CH2(T)(19)+CH2OH(34)=CH2O(21)+CH3(20) 1.210000e+12 0.000 0.000
|
| 314. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -89.44
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = -88.71 |
|
|
! Template reaction: Disproportionation
! Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Orad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH2(T)(19)+CH3O(28)=CH2O(21)+CH3(20) 9.030000e+13 0.000 0.000
|
| 315. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.5 | +7.7 | +7.7 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -74.91
S298 (cal/mol*K) = -8.25
G298 (kcal/mol) = -72.45 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2(T)(19), CH3(20); C2H3(30), C2H2(24);
! Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH2(T)(19)+C2H3(30)=CH3(20)+C2H2(24) 1.000000e+14 0.000 2.390
|
| 316. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -67.80
S298 (cal/mol*K) = -6.31
G298 (kcal/mol) = -65.92 |
|
|
! Template reaction: Disproportionation
! Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_COrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH2(T)(19)+CH3CO(35)=CH3(20)+CH2CO(29) 9.030000e+13 0.000 0.000
|
| 317. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4.03965e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -74.50
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -73.18 |
|
|
! Template reaction: Disproportionation
! Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CH2(T)(19)+CH2CHO(36)=CH3(20)+CH2CO(29) 4.039648e+12 0.000 0.000
|
| 318. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.2 | +3.7 | +4.7 | +5.4 |
|---|
Arrhenius(A=(14.26,'cm^3/(mol*s)'), n=3.317, Ea=(6.61,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 251 used for Cd_Cdd/H2;C_methyl
Exact match found for rate rule [Cd_Cdd/H2;C_methyl]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = 1.11
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = 1.34 |
|
|
! Template reaction: H_Abstraction
! From training reaction 251 used for Cd_Cdd/H2;C_methyl
! Exact match found for rate rule [Cd_Cdd/H2;C_methyl]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
CH3(20)+CH2CO(29)=CH4(3)+HCCO(22) 1.426000e+01 3.317 6.610
|
| 319. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 3 CH2 + C2H5 <=> CH3 + C2H4 in Disproportionation/training
This reaction matched rate rule [CH2_triplet;Cmethyl_Csrad]
family: Disproportionation""") |
|
H298 (kcal/mol) = -74.85
S298 (cal/mol*K) = -7.07
G298 (kcal/mol) = -72.75 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2(T)(19), CH3(20); C2H5(33), C2H4(31);
! Matched reaction 3 CH2 + C2H5 <=> CH3 + C2H4 in Disproportionation/training
! This reaction matched rate rule [CH2_triplet;Cmethyl_Csrad]
! family: Disproportionation
CH2(T)(19)+C2H5(33)=CH3(20)+C2H4(31) 9.030000e+13 0.000 0.000
|
| 320. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.8 | +3.7 | +4.9 | +5.7 |
|---|
Arrhenius(A=(2.15642,'cm^3/(mol*s)'), n=3.696, Ea=(7.947,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/OneDe;C_methyl] + [C/H3/CO;C_methyl-H_or_Val7-3] for rate rule [C/H3/CO;C_methyl]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -8.96
S298 (cal/mol*K) = -3.09
G298 (kcal/mol) = -8.04 |
|
|
! Template reaction: H_Abstraction
! Estimated using average of templates [C/H3/OneDe;C_methyl] + [C/H3/CO;C_methyl-H_or_Val7-3] for rate rule [C/H3/CO;C_methyl]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: H_Abstraction
CH3(20)+CH3CHO(37)=CH4(3)+CH2CHO(36) 2.156420e+00 3.696 7.947
|
| 321. |
+ (19).png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +5.4 | +5.7 | +5.8 |
|---|
Arrhenius(A=(2.6093e+09,'cm^3/(mol*s)'), n=0.805, Ea=(2.188,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;CH2_triplet] + [Orad_O_H;Y_1centerbirad] for rate rule [Orad_O_H;CH2_triplet]
Euclidian distance = 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -61.13
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -59.41 |
|
|
! Template reaction: H_Abstraction
! Estimated using average of templates [X_H;CH2_triplet] + [Orad_O_H;Y_1centerbirad] for rate rule [Orad_O_H;CH2_triplet]
! Euclidian distance = 2.0
! family: H_Abstraction
HO2(12)+CH2(T)(19)=O2(4)+CH3(20) 2.609302e+09 0.805 2.188
|
| 322. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training
This reaction matched rate rule [CO_pri_rad;O_Csrad]
family: Disproportionation""") |
|
H298 (kcal/mol) = -58.89
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -56.69 |
|
|
! Template reaction: Disproportionation
! Flux pairs: HCO(16), CH2O(21); CH2OH(34), CH2O(21);
! Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training
! This reaction matched rate rule [CO_pri_rad;O_Csrad]
! family: Disproportionation
HCO(16)+CH2OH(34)=CH2O(21)+CH2O(21) 1.810000e+14 0.000 0.000
|
| 323. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1.10739e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -67.37
S298 (cal/mol*K) = -3.62
G298 (kcal/mol) = -66.29 |
|
|
! Template reaction: Disproportionation
! Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
HCO(16)+CH3O(28)=CH2O(21)+CH2O(21) 1.107391e+14 0.000 0.000
|
| 324. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -52.84
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -50.03 |
|
|
! Template reaction: Disproportionation
! Flux pairs: HCO(16), C2H2(24); C2H3(30), CH2O(21);
! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
HCO(16)+C2H3(30)=CH2O(21)+C2H2(24) 2.000000e+13 0.000 0.000
|
| 325. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.61e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 0 C2H + CH3O <=> C2H2 + CH2O in Disproportionation/training
This reaction matched rate rule [Ct_rad/Ct;O_Csrad]
family: Disproportionation""") |
|
H298 (kcal/mol) = -103.63
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -100.67 |
|
|
! Template reaction: Disproportionation
! Matched reaction 0 C2H + CH3O <=> C2H2 + CH2O in Disproportionation/training
! This reaction matched rate rule [Ct_rad/Ct;O_Csrad]
! family: Disproportionation
CH2OH(34)+C2H(23)=CH2O(21)+C2H2(24) 3.610000e+13 0.000 0.000
|
| 326. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -112.10
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -110.26 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Orad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3O(28)+C2H(23)=CH2O(21)+C2H2(24) 1.083000e+13 0.000 0.000
|
| 327. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training
This reaction matched rate rule [C_rad/H2/O;O_Csrad]
family: Disproportionation""") |
|
H298 (kcal/mol) = -67.22
S298 (cal/mol*K) = -7.03
G298 (kcal/mol) = -65.12 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2OH(34), CH3OH(27); CH2OH(34), CH2O(21);
! Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training
! This reaction matched rate rule [C_rad/H2/O;O_Csrad]
! family: Disproportionation
CH2OH(34)+CH2OH(34)=CH2O(21)+CH3OH(27) 4.820000e+12 0.000 0.000
|
| 328. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training
This reaction matched rate rule [O_rad/NonDeC;O_Csrad]
family: Disproportionation""") |
|
H298 (kcal/mol) = -75.69
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = -74.72 |
|
|
! Template reaction: Disproportionation
! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training
! This reaction matched rate rule [O_rad/NonDeC;O_Csrad]
! family: Disproportionation
CH2OH(34)+CH3O(28)=CH2O(21)+CH3OH(27) 2.410000e+13 0.000 0.000
DUPLICATE
|
| 329. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training
This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad]
family: Disproportionation""") |
|
H298 (kcal/mol) = -75.69
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = -74.72 |
|
|
! Template reaction: Disproportionation
! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training
! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad]
! family: Disproportionation
CH2OH(34)+CH3O(28)=CH2O(21)+CH3OH(27) 2.410000e+13 0.000 0.000
DUPLICATE
|
| 330. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cmethyl_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad]
Euclidian distance = 1.4142135623730951
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -84.17
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = -84.32 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_sec_rad;Cmethyl_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad]
! Euclidian distance = 1.4142135623730951
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3O(28)+CH3O(28)=CH2O(21)+CH3OH(27) 9.000000e+11 0.000 0.000
|
| 331. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +4.4 | +4.6 | +4.7 |
|---|
Arrhenius(A=(1.02e+11,'cm^3/(mol*s)'), n=0, Ea=(2.98,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 368 CH2O + CH3O-2 <=> CH4O-2 + HCO_r3 in H_Abstraction/training
This reaction matched rate rule [CO_pri;O_rad/NonDeC]
family: H_Abstraction""") |
|
H298 (kcal/mol) = -16.80
S298 (cal/mol*K) = 4.12
G298 (kcal/mol) = -18.03 |
|
|
! Template reaction: H_Abstraction
! Matched reaction 368 CH2O + CH3O-2 <=> CH4O-2 + HCO_r3 in H_Abstraction/training
! This reaction matched rate rule [CO_pri;O_rad/NonDeC]
! family: H_Abstraction
CH2O(21)+CH3O(28)=HCO(16)+CH3OH(27) 1.020000e+11 0.000 2.980
|
| 332. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1.09556e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_COrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_COrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -45.73
S298 (cal/mol*K) = -7.46
G298 (kcal/mol) = -43.51 |
|
|
! Template reaction: Disproportionation
! Estimated using average of templates [Y_rad;Cmethyl_COrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_COrad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
HCO(16)+CH3CO(35)=CH2O(21)+CH2CO(29) 1.095563e+14 0.000 0.000
|
| 333. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -52.43
S298 (cal/mol*K) = -5.58
G298 (kcal/mol) = -50.77 |
|
|
! Template reaction: Disproportionation
! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
HCO(16)+CH2CHO(36)=CH2O(21)+CH2CO(29) 1.810000e+14 0.000 0.000
|
| 334. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad
Exact match found for rate rule [Cd_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation""") |
|
H298 (kcal/mol) = -76.65
S298 (cal/mol*K) = -7.20
G298 (kcal/mol) = -74.51 |
|
|
! Template reaction: Disproportionation
! From training reaction 63 used for Cd_pri_rad;O_Csrad
! Exact match found for rate rule [Cd_pri_rad;O_Csrad]
! Euclidian distance = 0
! family: Disproportionation
CH2OH(34)+HCCO(22)=CH2O(21)+CH2CO(29) 3.010000e+13 0.000 0.000
|
| 335. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -85.13
S298 (cal/mol*K) = -3.44
G298 (kcal/mol) = -84.10 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3O(28)+HCCO(22)=CH2O(21)+CH2CO(29) 4.560000e+14 -0.700 0.000
|
| 336. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.8 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5.97286e+14,'cm^3/(mol*s)'), n=-0.34, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -52.78
S298 (cal/mol*K) = -8.22
G298 (kcal/mol) = -50.33 |
|
|
! Template reaction: Disproportionation
! Flux pairs: HCO(16), C2H4(31); C2H5(33), CH2O(21);
! Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
HCO(16)+C2H5(33)=CH2O(21)+C2H4(31) 5.972864e+14 -0.340 0.000
|
| 337. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 63 CH3O + C2H3-2 <=> C2H4-2 + CH2O in Disproportionation/training
This reaction matched rate rule [Cd_pri_rad;O_Csrad]
family: Disproportionation""") |
|
H298 (kcal/mol) = -81.24
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -78.40 |
|
|
! Template reaction: Disproportionation
! Matched reaction 63 CH3O + C2H3-2 <=> C2H4-2 + CH2O in Disproportionation/training
! This reaction matched rate rule [Cd_pri_rad;O_Csrad]
! family: Disproportionation
CH2OH(34)+C2H3(30)=CH2O(21)+C2H4(31) 3.010000e+13 0.000 0.000
|
| 338. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -89.72
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -87.99 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3O(28)+C2H3(30)=CH2O(21)+C2H4(31) 4.560000e+14 -0.700 0.000
|
| 339. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.4 | +6.4 | +6.4 |
|---|
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 58 CH3O + C2H5-2 <=> C2H6 + CH2O in Disproportionation/training
This reaction matched rate rule [C_rad/H2/Cs;O_Csrad]
family: Disproportionation""") |
|
H298 (kcal/mol) = -71.53
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -68.42 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H5(33), C2H6(32); CH2OH(34), CH2O(21);
! Matched reaction 58 CH3O + C2H5-2 <=> C2H6 + CH2O in Disproportionation/training
! This reaction matched rate rule [C_rad/H2/Cs;O_Csrad]
! family: Disproportionation
CH2OH(34)+C2H5(33)=CH2O(21)+C2H6(32) 2.410000e+12 0.000 0.000
|
| 340. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.7 | +6.7 |
|---|
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -80.00
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -78.02 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Orad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3O(28)+C2H5(33)=CH2O(21)+C2H6(32) 6.900000e+13 -0.350 0.000
|
| 341. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.4 | +3.4 | +4.7 | +5.4 |
|---|
Arrhenius(A=(18.3616,'cm^3/(mol*s)'), n=3.375, Ea=(9.06,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/CO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -7.69
S298 (cal/mol*K) = 2.49
G298 (kcal/mol) = -8.43 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/CO]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
CH2O(21)+CH2CHO(36)=HCO(16)+CH3CHO(37) 1.836164e+01 3.375 9.060
|
| 342. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(5.94631e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -66.59
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = -65.13 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad]
! Euclidian distance = 1.0
! family: Disproportionation
CH2OH(34)+CH2CHO(36)=CH2O(21)+CH3CHO(37) 5.946310e+12 0.000 0.000
|
| 343. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -59.89
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = -57.87 |
|
|
! Template reaction: Disproportionation
! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad]
! Euclidian distance = 2.0
! family: Disproportionation
CH2OH(34)+CH3CO(35)=CH2O(21)+CH3CHO(37) 1.810000e+14 0.000 0.000
|
| 344. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Orad]
Euclidian distance = 1.4142135623730951
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -75.06
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = -74.72 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Orad]
! Euclidian distance = 1.4142135623730951
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3O(28)+CH2CHO(36)=CH2O(21)+CH3CHO(37) 3.450974e+13 -0.233 -0.043
|
| 345. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.25841e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Orad] for rate rule [CO_rad/NonDe;Cmethyl_Orad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -68.36
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -67.46 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cmethyl_Orad] for rate rule [CO_rad/NonDe;Cmethyl_Orad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3O(28)+CH3CO(35)=CH2O(21)+CH3CHO(37) 2.258406e+13 0.000 0.000
|
| 346. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -61.16
S298 (cal/mol*K) = -9.05
G298 (kcal/mol) = -58.46 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2OH(34), CH3OH(27); C2H3(30), C2H2(24);
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH2OH(34)+C2H3(30)=CH3OH(27)+C2H2(24) 4.000000e+13 0.000 0.000
|
| 347. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.2 | +7.5 |
|---|
Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad]
Euclidian distance = 1.4142135623730951
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -69.64
S298 (cal/mol*K) = -5.29
G298 (kcal/mol) = -68.06 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad]
! Euclidian distance = 1.4142135623730951
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH3O(28)+C2H3(30)=CH3OH(27)+C2H2(24) 2.800000e+04 2.690 -1.610
|
| 348. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -90.47
S298 (cal/mol*K) = -10.02
G298 (kcal/mol) = -87.48 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_COrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
C2H(23)+CH3CO(35)=C2H2(24)+CH2CO(29) 1.083000e+13 0.000 0.000
|
| 349. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6.30423e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -97.17
S298 (cal/mol*K) = -8.14
G298 (kcal/mol) = -94.74 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
C2H(23)+CH2CHO(36)=C2H2(24)+CH2CO(29) 6.304228e+12 0.000 0.000
|
| 350. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -70.59
S298 (cal/mol*K) = -9.22
G298 (kcal/mol) = -67.85 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
HCCO(22)+C2H3(30)=C2H2(24)+CH2CO(29) 9.600000e+11 0.000 0.000
|
| 351. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 12 C2H + C2H5 <=> C2H2 + C2H4 in Disproportionation/training
This reaction matched rate rule [Ct_rad/Ct;Cmethyl_Csrad]
family: Disproportionation""") |
|
H298 (kcal/mol) = -97.52
S298 (cal/mol*K) = -10.78
G298 (kcal/mol) = -94.31 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H(23), C2H4(31); C2H5(33), C2H2(24);
! Matched reaction 12 C2H + C2H5 <=> C2H2 + C2H4 in Disproportionation/training
! This reaction matched rate rule [Ct_rad/Ct;Cmethyl_Csrad]
! family: Disproportionation
C2H(23)+C2H5(33)=C2H2(24)+C2H4(31) 1.083000e+13 0.000 0.000
|
| 353. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -65.47
S298 (cal/mol*K) = -12.45
G298 (kcal/mol) = -61.76 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H5(33), C2H6(32); C2H3(30), C2H2(24);
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H3(30)+C2H5(33)=C2H2(24)+C2H6(32) 4.000000e+13 0.000 0.000
|
| 354. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -60.53
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -58.47 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H3(30)+CH2CHO(36)=C2H2(24)+CH3CHO(37) 4.000000e+13 0.000 0.000
|
| 355. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -53.83
S298 (cal/mol*K) = -8.80
G298 (kcal/mol) = -51.21 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H3(30)+CH3CO(35)=C2H2(24)+CH3CHO(37) 2.000000e+13 0.000 0.000
|
| 356. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -29.0 | -10.8 | -4.8 | -1.7 |
|---|
Arrhenius(A=(2.42e+13,'cm^3/(mol*s)'), n=0, Ea=(83.344,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 351 C2H2 + O2 <=> HO2_r12 + C2H in H_Abstraction/training
This reaction matched rate rule [Ct/H/NonDeC;O2b]
family: H_Abstraction
Ea raised from 311.8 to 348.7 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 83.79
S298 (cal/mol*K) = 9.50
G298 (kcal/mol) = 80.96 |
|
|
! Template reaction: H_Abstraction
! Matched reaction 351 C2H2 + O2 <=> HO2_r12 + C2H in H_Abstraction/training
! This reaction matched rate rule [Ct/H/NonDeC;O2b]
! family: H_Abstraction
! Ea raised from 311.8 to 348.7 kJ/mol to match endothermicity of reaction.
O2(4)+C2H2(24)=HO2(12)+C2H(23) 2.420000e+13 0.000 83.344
|
| 357. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -54.06
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = -51.94 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_COrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH2OH(34)+CH3CO(35)=CH3OH(27)+CH2CO(29) 8.670000e+12 0.000 0.000
|
| 358. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.1 | +4.6 | +4.8 |
|---|
Arrhenius(A=(2.85070e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad]
Euclidian distance = 1.4142135623730951
family: Disproportionation""") |
|
H298 (kcal/mol) = -60.76
S298 (cal/mol*K) = -5.23
G298 (kcal/mol) = -59.20 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad]
! Euclidian distance = 1.4142135623730951
! family: Disproportionation
CH2OH(34)+CH2CHO(36)=CH3OH(27)+CH2CO(29) 2.850705e+11 0.000 6.000
|
| 359. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cmethyl_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_COrad]
Euclidian distance = 1.4142135623730951
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -62.53
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -61.54 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_sec_rad;Cmethyl_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_COrad]
! Euclidian distance = 1.4142135623730951
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3O(28)+CH3CO(35)=CH3OH(27)+CH2CO(29) 9.000000e+11 0.000 0.000
|
| 360. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -69.23
S298 (cal/mol*K) = -1.46
G298 (kcal/mol) = -68.80 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CH3O(28)+CH2CHO(36)=CH3OH(27)+CH2CO(29) 2.410000e+13 0.000 0.000
|
| 361. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 8 CH3O-2 + C2H5 <=> CH4O + C2H4 in Disproportionation/training
This reaction matched rate rule [C_rad/H2/O;Cmethyl_Csrad]
family: Disproportionation""") |
|
H298 (kcal/mol) = -61.11
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -58.76 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2OH(34), CH3OH(27); C2H5(33), C2H4(31);
! Matched reaction 8 CH3O-2 + C2H5 <=> CH4O + C2H4 in Disproportionation/training
! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Csrad]
! family: Disproportionation
CH2OH(34)+C2H5(33)=CH3OH(27)+C2H4(31) 8.670000e+12 0.000 0.000
|
| 362. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cmethyl_Csrad] for rate rule [O_rad/NonDeC;Cmethyl_Csrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -69.58
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -68.36 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_sec_rad;Cmethyl_Csrad] for rate rule [O_rad/NonDeC;Cmethyl_Csrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3O(28)+C2H5(33)=CH3OH(27)+C2H4(31) 9.000000e+11 0.000 0.000
|
| 363. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +5.1 | +5.1 | +5.1 |
|---|
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 200 CH3O-2 + HO2_r12 <=> CH3OH_p + O2 in H_Abstraction/training
This reaction matched rate rule [O/H/NonDeC;O2b]
family: H_Abstraction""") |
|
H298 (kcal/mol) = -55.86
S298 (cal/mol*K) = -2.82
G298 (kcal/mol) = -55.02 |
|
|
! Template reaction: H_Abstraction
! Matched reaction 200 CH3O-2 + HO2_r12 <=> CH3OH_p + O2 in H_Abstraction/training
! This reaction matched rate rule [O/H/NonDeC;O2b]
! family: H_Abstraction
HO2(12)+CH3O(28)=O2(4)+CH3OH(27) 1.400000e+11 0.000 0.000
|
| 364. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -63.49
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = -61.32 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
HCCO(22)+CH3CO(35)=CH2CO(29)+CH2CO(29) 4.560000e+14 -0.700 0.000
|
| 365. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.1 | +5.5 | +5.7 |
|---|
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -70.19
S298 (cal/mol*K) = -5.40
G298 (kcal/mol) = -68.58 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
HCCO(22)+CH2CHO(36)=CH2CO(29)+CH2CO(29) 2.410000e+12 0.000 6.000
|
| 366. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad
Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -70.54
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -68.14 |
|
|
! Template reaction: Disproportionation
! Flux pairs: HCCO(22), C2H4(31); C2H5(33), CH2CO(29);
! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad
! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
HCCO(22)+C2H5(33)=CH2CO(29)+C2H4(31) 4.560000e+14 -0.700 0.000
|
| 367. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -68.08
S298 (cal/mol*K) = -9.63
G298 (kcal/mol) = -65.21 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
C2H3(30)+CH3CO(35)=CH2CO(29)+C2H4(31) 4.560000e+14 -0.700 0.000
|
| 368. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.1 | +5.5 | +5.7 |
|---|
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -74.78
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = -72.47 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
C2H3(30)+CH2CHO(36)=CH2CO(29)+C2H4(31) 2.410000e+12 0.000 6.000
|
| 369. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.7 | +6.7 |
|---|
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -58.37
S298 (cal/mol*K) = -10.50
G298 (kcal/mol) = -55.24 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_COrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3CO(35)+C2H5(33)=CH2CO(29)+C2H6(32) 6.900000e+13 -0.350 0.000
|
| 370. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.4 | +4.7 | +5.1 | +5.3 |
|---|
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cdpri_Rrad] for rate rule [C_rad/H2/Cs;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -62.50 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_rad/H2/Cs;Cdpri_Rrad] for rate rule [C_rad/H2/Cs;Cdpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
CH2CHO(36)+C2H5(33)=CH2CO(29)+C2H6(32) 9.640000e+11 0.000 6.000
|
| 371. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_COrad]
Euclidian distance = 1.4142135623730951
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -53.42
S298 (cal/mol*K) = -4.97
G298 (kcal/mol) = -51.94 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_COrad]
! Euclidian distance = 1.4142135623730951
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH2CHO(36)+CH3CO(35)=CH2CO(29)+CH3CHO(37) 3.450974e+13 -0.233 -0.043
DUPLICATE
|
| 372. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.21042e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_COrad] for rate rule [CO_rad/NonDe;Cmethyl_COrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -46.73
S298 (cal/mol*K) = -6.86
G298 (kcal/mol) = -44.68 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cmethyl_COrad] for rate rule [CO_rad/NonDe;Cmethyl_COrad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3CO(35)+CH3CO(35)=CH2CO(29)+CH3CHO(37) 2.210419e+13 0.000 0.000
|
| 373. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +4.4 | +4.9 | +5.1 |
|---|
Arrhenius(A=(5.70141e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/CO;Cdpri_Orad]
Euclidian distance = 1.4142135623730951
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -60.12
S298 (cal/mol*K) = -3.09
G298 (kcal/mol) = -59.20 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/CO;Cdpri_Orad]
! Euclidian distance = 1.4142135623730951
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH2CHO(36)+CH2CHO(36)=CH2CO(29)+CH3CHO(37) 5.701410e+11 0.000 6.000
|
| 374. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad]
Euclidian distance = 2.8284271247461903
family: Disproportionation""") |
|
H298 (kcal/mol) = -53.42
S298 (cal/mol*K) = -4.97
G298 (kcal/mol) = -51.94 |
|
|
! Template reaction: Disproportionation
! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad]
! Euclidian distance = 2.8284271247461903
! family: Disproportionation
CH2CHO(36)+CH3CO(35)=CH2CO(29)+CH3CHO(37) 1.810000e+14 0.000 0.000
DUPLICATE
|
| 375. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.6 | +5.5 | +5.4 |
|---|
Arrhenius(A=(1.18113e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -69.08
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -67.24 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;Cdpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CH3(20)+CH2CHO(36)=CH4(3)+CH2CO(29) 1.181128e+13 -0.500 0.000
|
| 376. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 42668 used for Orad_O_H;Cd_Cdd_rad/H
Exact match found for rate rule [Orad_O_H;Cd_Cdd_rad/H]
Euclidian distance = 0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -56.82
S298 (cal/mol*K) = -6.76
G298 (kcal/mol) = -54.80 |
|
|
! Template reaction: H_Abstraction
! From training reaction 42668 used for Orad_O_H;Cd_Cdd_rad/H
! Exact match found for rate rule [Orad_O_H;Cd_Cdd_rad/H]
! Euclidian distance = 0
! family: H_Abstraction
HO2(12)+HCCO(22)=O2(4)+CH2CO(29) 3.000000e+11 0.000 0.000
|
| 377. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 11 C2H3-2 + C2H5 <=> C2H4-2 + C2H4 in Disproportionation/training
This reaction matched rate rule [Cd_pri_rad;Cmethyl_Csrad]
family: Disproportionation""") |
|
H298 (kcal/mol) = -75.13
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = -72.04 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H3(30), C2H4(31); C2H5(33), C2H4(31);
! Matched reaction 11 C2H3-2 + C2H5 <=> C2H4-2 + C2H4 in Disproportionation/training
! This reaction matched rate rule [Cd_pri_rad;Cmethyl_Csrad]
! family: Disproportionation
C2H3(30)+C2H5(33)=C2H4(31)+C2H4(31) 4.560000e+14 -0.700 0.000
|
| 378. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.7 | +6.7 |
|---|
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 6 C2H5 + C2H5-2 <=> C2H6 + C2H4 in Disproportionation/training
This reaction matched rate rule [C_rad/H2/Cs;Cmethyl_Csrad]
family: Disproportionation""") |
|
H298 (kcal/mol) = -65.42
S298 (cal/mol*K) = -11.26
G298 (kcal/mol) = -62.06 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H5(33), C2H6(32); C2H5(33), C2H4(31);
! Matched reaction 6 C2H5 + C2H5-2 <=> C2H6 + C2H4 in Disproportionation/training
! This reaction matched rate rule [C_rad/H2/Cs;Cmethyl_Csrad]
! family: Disproportionation
C2H5(33)+C2H5(33)=C2H4(31)+C2H6(32) 6.900000e+13 -0.350 0.000
|
| 379. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.8 | +3.9 | +5.0 | +5.7 |
|---|
Arrhenius(A=(0.00108,'cm^3/(mol*s)'), n=4.55, Ea=(3.5,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 774 C2H3 + C2H6 <=> C2H4 + C2H5 in H_Abstraction/training
This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3]
family: H_Abstraction""") |
|
H298 (kcal/mol) = -9.71
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = -9.97 |
|
|
! Template reaction: H_Abstraction
! Matched reaction 774 C2H3 + C2H6 <=> C2H4 + C2H5 in H_Abstraction/training
! This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3]
! family: H_Abstraction
C2H3(30)+C2H6(32)=C2H4(31)+C2H5(33) 1.080000e-03 4.550 3.500
|
| 380. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +4.7 | +5.6 | +6.1 |
|---|
Arrhenius(A=(0.0073981,'cm^3/(mol*s)'), n=4.342, Ea=(0.734,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Cd_Cd\H2_pri_rad] for rate rule [C/H3/CO;Cd_Cd\H2_pri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -14.66
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = -13.27 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [C/H3/OneDe;Cd_Cd\H2_pri_rad] for rate rule [C/H3/CO;Cd_Cd\H2_pri_rad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: H_Abstraction
C2H3(30)+CH3CHO(37)=CH2CHO(36)+C2H4(31) 7.398101e-03 4.342 0.734
|
| 381. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/CO;Cmethyl_Csrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -60.47
S298 (cal/mol*K) = -5.74
G298 (kcal/mol) = -58.76 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/CO;Cmethyl_Csrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH2CHO(36)+C2H5(33)=C2H4(31)+CH3CHO(37) 3.450974e+13 -0.233 -0.043
|
| 382. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +6.8 | +6.7 | +6.6 |
|---|
Arrhenius(A=(6.57e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Csrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -53.78
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -51.51 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cmethyl_Csrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3CO(35)+C2H5(33)=C2H4(31)+CH3CHO(37) 6.570000e+14 -0.680 0.000
|
| 383. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.4 | +2.9 | +4.1 | +4.8 |
|---|
Arrhenius(A=(0.00119208,'cm^3/(mol*s)'), n=4.34, Ea=(5.475,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H2/Cs\H3] for rate rule [C/H3/CO;C_rad/H2/Cs\H3]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -4.95
S298 (cal/mol*K) = -5.53
G298 (kcal/mol) = -3.30 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [C/H3/OneDe;C_rad/H2/Cs\H3] for rate rule [C/H3/CO;C_rad/H2/Cs\H3]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: H_Abstraction
CH3CHO(37)+C2H5(33)=CH2CHO(36)+C2H6(32) 1.192077e-03 4.340 5.475
|
| 384. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.99166e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;C_pri_rad] for rate rule [Orad_O_H;C_rad/H2/CO]
Euclidian distance = 1.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -46.75
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -45.42 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [Orad_O_H;C_pri_rad] for rate rule [Orad_O_H;C_rad/H2/CO]
! Euclidian distance = 1.0
! family: H_Abstraction
HO2(12)+CH2CHO(36)=O2(4)+CH3CHO(37) 9.991660e+11 0.000 0.000
|
| 385. |
.png) |
⇔ |
+ .png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.2 | +7.5 | +10.0 | +11.2 |
|---|
Arrhenius(A=(1.09e+14,'s^-1'), n=0.25, Ea=(33.3,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 0 CH3O2 <=> O2 + CH3 in R_Recombination/training
This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_3R!H->O]
family: R_Recombination""") |
|
H298 (kcal/mol) = 31.90
S298 (cal/mol*K) = 31.05
G298 (kcal/mol) = 22.65 |
|
|
! Template reaction: R_Recombination
! Flux pairs: CH3OO(201), O2(4); CH3OO(201), CH3(20);
! Matched reaction 0 CH3O2 <=> O2 + CH3 in R_Recombination/training
! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_3R!H->O]
! family: R_Recombination
CH3OO(201)=O2(4)+CH3(20) 1.090000e+14 0.250 33.300
|
| 386. |
+ (26).png) |
⇔ |
.png) |
1,2_Insertion_carbene |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.5 | +6.4 | +6.5 |
|---|
Arrhenius(A=(7.18819e+10,'cm^3/(mol*s)'), n=0.444, Ea=(-1.216,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene-HH;R_H]
Euclidian distance = 0
family: 1,2_Insertion_carbene""") |
|
H298 (kcal/mol) = -102.01
S298 (cal/mol*K) = -35.40
G298 (kcal/mol) = -91.46 |
|
|
! Template reaction: 1,2_Insertion_carbene
! Flux pairs: CH2(S)(26), CH3OO(201); HO2(12), CH3OO(201);
! Estimated using an average for rate rule [carbene-HH;R_H]
! Euclidian distance = 0
! family: 1,2_Insertion_carbene
HO2(12)+CH2(S)(26)=CH3OO(201) 7.188190e+10 0.444 -1.216
|
| 387. |
+ .png) |
⇔ |
.png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.1 | +7.2 | +7.3 |
|---|
Arrhenius(A=(1.23145e+10,'cm^3/(mol*s)'), n=0.968, Ea=(-0.479,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -61.19
S298 (cal/mol*K) = -28.50
G298 (kcal/mol) = -52.69 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: CH3O(28), CH3OO(201); O(6), CH3OO(201);
! From training reaction 3 used for O_rad/NonDe;O_birad
! Exact match found for rate rule [O_rad/NonDe;O_birad]
! Euclidian distance = 0
! family: Birad_R_Recombination
O(6)+CH3O(28)=CH3OO(201) 1.231447e+10 0.968 -0.479
|
| 388. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -97.57
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -94.01 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H(23), C2H2(24); C2H3(30), C2H2(24);
! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H(23)+C2H3(30)=C2H2(24)+C2H2(24) 2.000000e+13 0.000 0.000
|
| 389. |
+ .png) |
⇔ |
![[CH2]OO(73), MW = 47.03 [CH2]OO(73)](species1/[CH2]OO(73).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.2 | -0.7 | +2.4 | +4.1 |
|---|
Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 33.38
S298 (cal/mol*K) = -29.73
G298 (kcal/mol) = 42.24 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: OH(7), CH3O2(73); CH2O(21), CH3O2(73);
! Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri]
! Euclidian distance = 3.0
! family: R_Addition_MultipleBond
! Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.
OH(7)+CH2O(21)=CH3O2(73) 2.330000e+03 3.170 34.588
|
| 390. |
.png) |
⇔ |
![[CH2]OO(73), MW = 47.03 [CH2]OO(73)](species1/[CH2]OO(73).png) |
intra_H_migration |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.9 | +3.8 | +7.1 | +8.8 |
|---|
Arrhenius(A=(4.71e+08,'s^-1'), n=1.45, Ea=(42.27,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 240 CH3O2 <=> CH3O2-2 in intra_H_migration/training
This reaction matched rate rule [R3H_SS_O;O_rad_out;Cs_H_out_2H]
family: intra_H_migration""") |
|
H298 (kcal/mol) = 12.82
S298 (cal/mol*K) = 1.98
G298 (kcal/mol) = 12.23 |
|
|
! Template reaction: intra_H_migration
! Flux pairs: CH3OO(201), CH3O2(73);
! Matched reaction 240 CH3O2 <=> CH3O2-2 in intra_H_migration/training
! This reaction matched rate rule [R3H_SS_O;O_rad_out;Cs_H_out_2H]
! family: intra_H_migration
CH3OO(201)=CH3O2(73) 4.710000e+08 1.450 42.270
|
| 391. |
+ .png) |
⇔ |
.png) |
1,2_Insertion_CO |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -25.7 | -9.4 | -3.7 | -0.7 |
|---|
Arrhenius(A=(6.02164,'cm^3/(mol*s)'), n=3.667, Ea=(69.432,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H]
Euclidian distance = 0
family: 1,2_Insertion_CO""") |
|
H298 (kcal/mol) = -1.59
S298 (cal/mol*K) = -35.56
G298 (kcal/mol) = 9.00 |
|
|
! Template reaction: 1,2_Insertion_CO
! Flux pairs: HO2(12), CHO3(90); CO(14), CHO3(90);
! Estimated using an average for rate rule [CO;R_H]
! Euclidian distance = 0
! family: 1,2_Insertion_CO
HO2(12)+CO(14)=CHO3(90) 6.021644e+00 3.667 69.432
|
| 392. |
+ .png) |
⇔ |
.png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 119 O2 + CHO <=> CHO3 in R_Recombination/training
This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->O]
family: R_Recombination""") |
|
H298 (kcal/mol) = -35.35
S298 (cal/mol*K) = -36.35
G298 (kcal/mol) = -24.52 |
|
|
! Template reaction: R_Recombination
! Flux pairs: O2(4), CHO3(90); HCO(16), CHO3(90);
! Matched reaction 119 O2 + CHO <=> CHO3 in R_Recombination/training
! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->O]
! family: R_Recombination
O2(4)+HCO(16)=CHO3(90) 7.000000e+12 0.000 0.000
|
| 394. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.5 | +7.7 | +7.7 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad
Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -67.21
S298 (cal/mol*K) = -2.58
G298 (kcal/mol) = -66.45 |
|
|
! Template reaction: Disproportionation
! Flux pairs: O(6), OH(7); C2H3(30), C2H2(24);
! From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad
! Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
O(6)+C2H3(30)=OH(7)+C2H2(24) 1.000000e+14 0.000 2.390
|
| 395. |
+ .png) |
⇔ |
+ (17).png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.6 | +6.8 | +6.9 |
|---|
Arrhenius(A=(5.40766e+09,'cm^3/(mol*s)'), n=0.933, Ea=(-0.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_pri_rad] for rate rule [C_doublet_H;O_pri_rad]
Euclidian distance = 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -37.64
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -35.57 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_pri_rad] for rate rule [C_doublet_H;O_pri_rad]
! Euclidian distance = 2.0
! family: H_Abstraction
OH(7)+CH(18)=H2O(9)+C(T)(17) 5.407661e+09 0.933 -0.501
|
| 396. |
+ (26).png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.5 | +6.8 | +7.0 |
|---|
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.49,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Xbirad_H;O_pri_rad] for rate rule [CH2_singlet_H;O_pri_rad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -26.89
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -26.76 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [Xbirad_H;O_pri_rad] for rate rule [CH2_singlet_H;O_pri_rad]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
OH(7)+CH2(S)(26)=H2O(9)+CH(18) 2.400000e+06 2.000 -0.490
|
| 397. |
+ .png) |
⇔ |
+ .png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.2 | +7.2 | +7.3 |
|---|
Arrhenius(A=(1.98134e+13,'cm^3/(mol*s)'), n=0, Ea=(0.422,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;HCO] for rate rule [C_triplet;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -65.51
S298 (cal/mol*K) = 1.69
G298 (kcal/mol) = -66.01 |
|
|
! Template reaction: CO_Disproportionation
! Flux pairs: C(T)(17), CH(18); HCO(16), CO(14);
! Estimated using template [Y_rad_birad_trirad_quadrad;HCO] for rate rule [C_triplet;HCO]
! Euclidian distance = 2.0
! family: CO_Disproportionation
C(T)(17)+HCO(16)=CO(14)+CH(18) 1.981340e+13 0.000 0.422
|
| 398. |
+ .png) |
⇔ |
+ (26).png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H_or_Val7/doublet;HCO] for rate rule [CH_doublet;HCO]
Euclidian distance = 1.0
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -76.26
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -74.83 |
|
|
! Template reaction: CO_Disproportionation
! Flux pairs: CH(18), CH2(S)(26); HCO(16), CO(14);
! Estimated using template [C/H_or_Val7/doublet;HCO] for rate rule [CH_doublet;HCO]
! Euclidian distance = 1.0
! family: CO_Disproportionation
CH(18)+HCO(16)=CO(14)+CH2(S)(26) 1.000000e+13 0.000 0.000
|
| 399. |
+ (17).png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.8 | +6.8 |
|---|
Arrhenius(A=(3.20473e+12,'cm^3/(mol*s)'), n=0.075, Ea=(-0.058,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;C_triplet]
Euclidian distance = 2.0
family: H_Abstraction
Ea raised from -0.2 to -0.2 kJ/mol.""") |
|
H298 (kcal/mol) = -31.76
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = -32.49 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;C_triplet]
! Euclidian distance = 2.0
! family: H_Abstraction
! Ea raised from -0.2 to -0.2 kJ/mol.
HO2(12)+C(T)(17)=O2(4)+CH(18) 3.204727e+12 0.075 -0.058
|
| 400. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.2 | +3.8 | +5.1 | +5.8 |
|---|
Arrhenius(A=(2.29782e+10,'cm^3/(mol*s)'), n=0.935, Ea=(15.269,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -22.66
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = -21.56 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Ct_rad/Ct]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 3.0
! family: H_Abstraction
CH3(20)+C2H(23)=CH2(T)(19)+C2H2(24) 2.297825e+10 0.935 15.269
|
| 401. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +5.2 | +6.4 | +7.1 |
|---|
Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0.7, Ea=(15,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd/H2/NonDeC;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = 0.28
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = -0.71 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [Cd/H2/NonDeC;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 4.0
! family: H_Abstraction
CH2(T)(19)+C2H4(31)=CH3(20)+C2H3(30) 2.400000e+12 0.700 15.000
|
| 402. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.1 | +5.1 | +6.2 | +6.8 |
|---|
Arrhenius(A=(1.15724e+11,'cm^3/(mol*s)'), n=0.933, Ea=(12.427,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H3;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 6.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -9.43
S298 (cal/mol*K) = 4.20
G298 (kcal/mol) = -10.68 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [C/H3/Cs\H3;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 6.0
! family: H_Abstraction
CH2(T)(19)+C2H6(32)=CH3(20)+C2H5(33) 1.157245e+11 0.933 12.427
|
| 403. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 42673 used for Cd_Cdd/H2;Ct_rad/Ct
Exact match found for rate rule [Cd_Cdd/H2;Ct_rad/Ct]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -26.98
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = -26.16 |
|
|
! Template reaction: H_Abstraction
! From training reaction 42673 used for Cd_Cdd/H2;Ct_rad/Ct
! Exact match found for rate rule [Cd_Cdd/H2;Ct_rad/Ct]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
C2H(23)+CH2CO(29)=HCCO(22)+C2H2(24) 5.000000e+12 0.000 0.000
|
| 404. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.1 | +1.6 | +3.5 | +4.5 |
|---|
Arrhenius(A=(2.052e+13,'cm^3/(mol*s)'), n=0, Ea=(26.09,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd/H2/NonDeC;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -22.39
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = -22.27 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [Cd/H2/NonDeC;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 4.0
! family: H_Abstraction
C2H(23)+C2H4(31)=C2H2(24)+C2H3(30) 2.052000e+13 0.000 26.090
|
| 405. |
(48).png) |
⇔ |
.png) |
Intra_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +10.2 | +11.6 | +12.0 | +12.3 |
|---|
Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(5.464,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation""") |
|
H298 (kcal/mol) = -50.67
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -49.14 |
|
|
! Template reaction: Intra_Disproportionation
! Flux pairs: C2H2O(48), CH2CO(29);
! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad]
! Euclidian distance = 0
! family: Intra_Disproportionation
C2H2O(48)=CH2CO(29) 1.949000e+11 0.486 5.464
DUPLICATE
|
| 406. |
+ (48).png) |
⇔ |
.png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -86.67
S298 (cal/mol*K) = -28.32
G298 (kcal/mol) = -78.23 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: H(5), CH2CHO(36); C2H2O(48), CH2CHO(36);
! Estimated using an average for rate rule [H_rad;Birad]
! Euclidian distance = 0
! family: Birad_R_Recombination
H(5)+C2H2O(48)=CH2CHO(36) 1.000000e+13 0.000 0.000
|
| 407. |
+ (48).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Cdpri_Rrad] for rate rule [O_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -63.25
S298 (cal/mol*K) = -2.82
G298 (kcal/mol) = -62.41 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_pri_rad;Cdpri_Rrad] for rate rule [O_pri_rad;Cdpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
OH(7)+C2H2O(48)=H2O(9)+HCCO(22) 6.000000e+12 0.000 0.000
|
| 408. |
+ (48).png) |
⇔ |
+ .png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;HCO]
Euclidian distance = 0
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -71.05
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = -68.88 |
|
|
! Template reaction: CO_Disproportionation
! Flux pairs: C2H2O(48), CH2CHO(36); HCO(16), CO(14);
! Estimated using an average for rate rule [Y_1centerbirad;HCO]
! Euclidian distance = 0
! family: CO_Disproportionation
HCO(16)+C2H2O(48)=CO(14)+CH2CHO(36) 3.010000e+13 0.000 0.000
|
| 409. |
+ (48).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.04587e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad]
Euclidian distance = 0
family: Disproportionation""") |
|
H298 (kcal/mol) = -57.13
S298 (cal/mol*K) = -6.93
G298 (kcal/mol) = -55.07 |
|
|
! Template reaction: Disproportionation
! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad]
! Euclidian distance = 0
! family: Disproportionation
CH2OH(34)+C2H2O(48)=CH2O(21)+CH2CHO(36) 1.045868e+13 0.000 0.000
|
| 410. |
+ (48).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Orad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -65.61
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = -64.66 |
|
|
! Template reaction: Disproportionation
! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Orad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3O(28)+C2H2O(48)=CH2O(21)+CH2CHO(36) 1.000000e+13 0.000 0.000
|
| 411. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.01499e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -51.02
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = -48.71 |
|
|
! Template reaction: Disproportionation
! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
C2H2O(48)+C2H5(33)=CH2CHO(36)+C2H4(31) 9.014988e+13 0.000 0.000
|
| 412. |
+ (48).png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Orad_O_H;Y_1centerbirad]
Euclidian distance = 0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -37.30
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = -35.37 |
|
|
! Template reaction: H_Abstraction
! Estimated using an average for rate rule [Orad_O_H;Y_1centerbirad]
! Euclidian distance = 0
! family: H_Abstraction
HO2(12)+C2H2O(48)=O2(4)+CH2CHO(36) 2.000000e+13 0.000 0.000
|
| 413. |
+ .png) |
⇔ |
(48).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +5.8 | +6.3 | +6.6 |
|---|
Arrhenius(A=(3.77239e+09,'cm^3/(mol*s)'), n=1.053, Ea=(4.285,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct-H_Ct-H;YJ] for rate rule [Ct-H_Ct-H;O_atom_triplet]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -75.22
S298 (cal/mol*K) = -23.46
G298 (kcal/mol) = -68.22 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: O(6), C2H2O(48); C2H2(24), C2H2O(48);
! Estimated using template [Ct-H_Ct-H;YJ] for rate rule [Ct-H_Ct-H;O_atom_triplet]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: R_Addition_MultipleBond
O(6)+C2H2(24)=C2H2O(48) 3.772393e+09 1.053 4.285
|
| 414. |
+ (48).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;Cdpri_Rrad] for rate rule [H_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -48.69
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = -48.65 |
|
|
! Template reaction: Disproportionation
! Estimated using template [H_rad;Cdpri_Rrad] for rate rule [H_rad;Cdpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
H(5)+C2H2O(48)=H2(8)+HCCO(22) 1.800000e+13 0.000 0.000
|
| 415. |
+ (48).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6.30423e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -77.65
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = -75.30 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
C2H(23)+C2H2O(48)=HCCO(22)+C2H2(24) 6.304228e+12 0.000 0.000
|
| 416. |
+ (48).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.6 | +5.5 | +5.4 |
|---|
Arrhenius(A=(1.18113e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -49.56
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = -47.80 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;Cdpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CH3(20)+C2H2O(48)=CH4(3)+HCCO(22) 1.181128e+13 -0.500 0.000
|
| 417. |
(48).png) |
⇔ |
.png) |
Intra_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +10.2 | +11.6 | +12.0 | +12.3 |
|---|
Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(5.464,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation""") |
|
H298 (kcal/mol) = -50.67
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -49.14 |
|
|
! Template reaction: Intra_Disproportionation
! Flux pairs: C2H2O(48), CH2CO(29);
! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad]
! Euclidian distance = 0
! family: Intra_Disproportionation
C2H2O(48)=CH2CO(29) 1.949000e+11 0.486 5.464
DUPLICATE
|
| 418. |
+ .png) |
⇔ |
(48).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +7.1 | +7.5 | +7.8 |
|---|
Arrhenius(A=(8.22e+08,'cm^3/(mol*s)'), n=1.533, Ea=(1.858,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 192 used for Cd_R;HJ
Exact match found for rate rule [Cd_R;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -55.52
S298 (cal/mol*K) = -23.47
G298 (kcal/mol) = -48.52 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: HCCO(22), C2H2O(48); H(5), C2H2O(48);
! From training reaction 192 used for Cd_R;HJ
! Exact match found for rate rule [Cd_R;HJ]
! Euclidian distance = 0
! family: R_Addition_MultipleBond
H(5)+HCCO(22)=C2H2O(48) 8.220000e+08 1.533 1.858
|
| 419. |
+ .png) |
⇔ |
+ (26).png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +5.0 | +5.5 | +5.8 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C/H_or_Val7/doublet] for rate rule [Orad_O_H;CH_doublet]
Euclidian distance = 2.23606797749979
family: H_Abstraction""") |
|
H298 (kcal/mol) = -42.51
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -41.31 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [X_H;C/H_or_Val7/doublet] for rate rule [Orad_O_H;CH_doublet]
! Euclidian distance = 2.23606797749979
! family: H_Abstraction
HO2(12)+CH(18)=O2(4)+CH2(S)(26) 5.000000e+12 0.000 8.000
|
| 420. |
+ .png) |
⇔ |
![[CH2]O[O](67), MW = 46.03 [CH2]O[O](67)](species1/[CH2]O[O](67).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.7 | +2.6 | +4.6 | +5.7 |
|---|
Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(19.617,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;O_atom_triplet]
Euclidian distance = 2.0
family: R_Addition_MultipleBond
Ea raised from 78.5 to 82.1 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 18.77
S298 (cal/mol*K) = -24.04
G298 (kcal/mol) = 25.93 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: O(6), CH2O2(67); CH2O(21), CH2O2(67);
! Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;O_atom_triplet]
! Euclidian distance = 2.0
! family: R_Addition_MultipleBond
! Ea raised from 78.5 to 82.1 kJ/mol to match endothermicity of reaction.
O(6)+CH2O(21)=CH2O2(67) 2.330000e+03 3.170 19.617
|
| 421. |
+ (19).png) |
⇔ |
![[CH2]O[O](67), MW = 46.03 [CH2]O[O](67)](species1/[CH2]O[O](67).png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.7 | +7.7 | +7.8 |
|---|
Arrhenius(A=(2.09979e+12,'cm^3/(mol*s)'), n=0.418, Ea=(-0.453,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Birad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -41.38
S298 (cal/mol*K) = -29.05
G298 (kcal/mol) = -32.72 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: CH2(T)(19), CH2O2(67); O2(4), CH2O2(67);
! Estimated using an average for rate rule [Y_rad;Birad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Birad_R_Recombination
O2(4)+CH2(T)(19)=CH2O2(67) 2.099788e+12 0.418 -0.453
|
| 422. |
+ ![[CH2]O[O](67), MW = 46.03 [CH2]O[O](67)](species1/[CH2]O[O](67).png) |
⇔ |
.png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.5 | +7.8 | +7.9 |
|---|
Arrhenius(A=(5.25069e+09,'cm^3/(mol*s)'), n=1.273, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O Total Standard Deviation in ln(k): 11.5401827615
Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O]
Euclidian distance = 0
family: R_Recombination""") |
|
H298 (kcal/mol) = -101.02
S298 (cal/mol*K) = -29.62
G298 (kcal/mol) = -92.19 |
|
|
! Template reaction: R_Recombination
! Flux pairs: CH2O2(67), CH3OO(201); H(5), CH3OO(201);
! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O Total Standard
! Deviation in ln(k): 11.5401827615
! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O]
! Euclidian distance = 0
! family: R_Recombination
H(5)+CH2O2(67)=CH3OO(201) 5.250690e+09 1.273 0.000
|
| 423. |
+ .png) |
⇔ |
+ ![[CH2]O[O](67), MW = 46.03 [CH2]O[O](67)](species1/[CH2]O[O](67).png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.5 | +2.0 | +3.9 | +5.0 |
|---|
Arrhenius(A=(0.00035,'cm^3/(mol*s)'), n=4.85, Ea=(14.085,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 197 used for C/H3/O;O_rad/NonDeO
Exact match found for rate rule [C/H3/O;O_rad/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = 14.09
S298 (cal/mol*K) = 3.37
G298 (kcal/mol) = 13.08 |
|
|
! Template reaction: H_Abstraction
! From training reaction 197 used for C/H3/O;O_rad/NonDeO
! Exact match found for rate rule [C/H3/O;O_rad/NonDeO]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 3.0
! family: H_Abstraction
HO2(12)+CH3OO(201)=H2O2(13)+CH2O2(67) 3.500000e-04 4.850 14.085
|
| 424. |
+ ![[CH2]O[O](67), MW = 46.03 [CH2]O[O](67)](species1/[CH2]O[O](67).png) |
⇔ |
+ .png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 11 used for C_rad/H2/O;HCO
Exact match found for rate rule [C_rad/H2/O;HCO]
Euclidian distance = 0
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -85.40
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = -82.85 |
|
|
! Template reaction: CO_Disproportionation
! Flux pairs: CH2O2(67), CH3OO(201); HCO(16), CO(14);
! From training reaction 11 used for C_rad/H2/O;HCO
! Exact match found for rate rule [C_rad/H2/O;HCO]
! Euclidian distance = 0
! family: CO_Disproportionation
HCO(16)+CH2O2(67)=CO(14)+CH3OO(201) 1.000000e+13 0.000 0.000
|
| 425. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.2 | +4.5 | +5.3 |
|---|
Arrhenius(A=(2.19e-07,'cm^3/(mol*s)'), n=5.58, Ea=(3.896,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 201 used for C/H3/O;C_methyl
Exact match found for rate rule [C/H3/O;C_methyl]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = 0.24
G298 (kcal/mol) = -4.13 |
|
|
! Template reaction: H_Abstraction
! From training reaction 201 used for C/H3/O;C_methyl
! Exact match found for rate rule [C/H3/O;C_methyl]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 3.0
! family: H_Abstraction
CH3(20)+CH3OO(201)=CH2O2(67)+CH4(3) 2.190000e-07 5.580 3.896
|
| 426. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad
Exact match found for rate rule [C_rad/H2/O;O_Csrad]
Euclidian distance = 0
family: Disproportionation""") |
|
H298 (kcal/mol) = -71.48
S298 (cal/mol*K) = -8.23
G298 (kcal/mol) = -69.03 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2O2(67), CH3OO(201); CH2OH(34), CH2O(21);
! From training reaction 60 used for C_rad/H2/O;O_Csrad
! Exact match found for rate rule [C_rad/H2/O;O_Csrad]
! Euclidian distance = 0
! family: Disproportionation
CH2O2(67)+CH2OH(34)=CH2O(21)+CH3OO(201) 4.820000e+12 0.000 0.000
|
| 427. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -79.96
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = -78.63 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH2O2(67)+CH3O(28)=CH2O(21)+CH3OO(201) 8.670000e+12 0.000 0.000
|
| 428. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad
Exact match found for rate rule [C_rad/H2/O;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -65.37
S298 (cal/mol*K) = -9.07
G298 (kcal/mol) = -62.67 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2O2(67), CH3OO(201); C2H5(33), C2H4(31);
! From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad
! Exact match found for rate rule [C_rad/H2/O;Cmethyl_Csrad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH2O2(67)+C2H5(33)=CH3OO(201)+C2H4(31) 8.670000e+12 0.000 0.000
|
| 429. |
+ .png) |
⇔ |
+ ![[CH2]O[O](67), MW = 46.03 [CH2]O[O](67)](species1/[CH2]O[O](67).png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -16.9 | -4.9 | -0.8 | +1.4 |
|---|
Arrhenius(A=(360000,'cm^3/(mol*s)'), n=2.27, Ea=(51.649,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 199 used for C/H3/O;O2b
Exact match found for rate rule [C/H3/O;O2b]
Euclidian distance = 0
Multiplied by reaction path degeneracy 6.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = 51.65
S298 (cal/mol*K) = 7.79
G298 (kcal/mol) = 49.33 |
|
|
! Template reaction: H_Abstraction
! From training reaction 199 used for C/H3/O;O2b
! Exact match found for rate rule [C/H3/O;O2b]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 6.0
! family: H_Abstraction
O2(4)+CH3OO(201)=HO2(12)+CH2O2(67) 3.600000e+05 2.270 51.649
|
| 430. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -58.32
S298 (cal/mol*K) = -8.31
G298 (kcal/mol) = -55.85 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_COrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH2O2(67)+CH3CO(35)=CH3OO(201)+CH2CO(29) 8.670000e+12 0.000 0.000
|
| 431. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.1 | +4.6 | +4.8 |
|---|
Arrhenius(A=(2.85070e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad]
Euclidian distance = 1.4142135623730951
family: Disproportionation""") |
|
H298 (kcal/mol) = -65.02
S298 (cal/mol*K) = -6.42
G298 (kcal/mol) = -63.11 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad]
! Euclidian distance = 1.4142135623730951
! family: Disproportionation
CH2O2(67)+CH2CHO(36)=CH3OO(201)+CH2CO(29) 2.850705e+11 0.000 6.000
|
| 432. |
.png) |
⇔ |
+ .png) |
HO2_Elimination_from_PeroxyRadical |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.8 | +6.2 | +8.7 | +10.0 |
|---|
Arrhenius(A=(4.68e+07,'s^-1'), n=1.69, Ea=(29.8,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training
This reaction matched rate rule [R2OO_2H_2H]
family: HO2_Elimination_from_PeroxyRadical""") |
|
H298 (kcal/mol) = 20.24
S298 (cal/mol*K) = 32.71
G298 (kcal/mol) = 10.49 |
|
|
! Template reaction: HO2_Elimination_from_PeroxyRadical
! Flux pairs: S(105), HO2(12); S(105), C2H4(31);
! Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training
! This reaction matched rate rule [R2OO_2H_2H]
! family: HO2_Elimination_from_PeroxyRadical
S(105)=HO2(12)+C2H4(31) 4.680000e+07 1.690 29.800
DUPLICATE
|
| 433. |
.png) |
⇔ |
+ .png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.2 | +6.9 | +9.1 | +10.1 |
|---|
Arrhenius(A=(9.49e+21,'s^-1'), n=-2.41, Ea=(35.8,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1 C2H5O2 <=> O2 + C2H5 in R_Recombination/training
This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C]
family: R_Recombination""") |
|
H298 (kcal/mol) = 33.97
S298 (cal/mol*K) = 33.99
G298 (kcal/mol) = 23.84 |
|
|
! Template reaction: R_Recombination
! Flux pairs: S(105), O2(4); S(105), C2H5(33);
! Matched reaction 1 C2H5O2 <=> O2 + C2H5 in R_Recombination/training
! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C]
! family: R_Recombination
S(105)=O2(4)+C2H5(33) 9.490000e+21 -2.410 35.800
|
| 434. |
+ .png) |
⇔ |
.png) |
1,2_Insertion_carbene |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(1.31021e+12,'cm^3/(mol*s)'), n=0.189, Ea=(-0.354,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [carbene-HH;C_pri] for rate rule [carbene-HH;C_pri/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene""") |
|
H298 (kcal/mol) = -110.84
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -100.27 |
|
|
! Template reaction: 1,2_Insertion_carbene
! Flux pairs: CH2(S)(26), S(105); CH3OO(201), S(105);
! Estimated using template [carbene-HH;C_pri] for rate rule [carbene-HH;C_pri/NonDeO]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: 1,2_Insertion_carbene
CH2(S)(26)+CH3OO(201)=S(105) 1.310214e+12 0.189 -0.354
|
| 435. |
.png) |
⇔ |
+ .png) |
HO2_Elimination_from_PeroxyRadical |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.8 | +6.2 | +8.7 | +10.0 |
|---|
Arrhenius(A=(4.68e+07,'s^-1'), n=1.69, Ea=(29.8,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training
This reaction matched rate rule [R2OO_2H_2H]
family: HO2_Elimination_from_PeroxyRadical""") |
|
H298 (kcal/mol) = 20.24
S298 (cal/mol*K) = 32.71
G298 (kcal/mol) = 10.49 |
|
|
! Template reaction: HO2_Elimination_from_PeroxyRadical
! Flux pairs: S(105), C2H4(31); S(105), HO2(12);
! Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training
! This reaction matched rate rule [R2OO_2H_2H]
! family: HO2_Elimination_from_PeroxyRadical
S(105)=HO2(12)+C2H4(31) 4.680000e+07 1.690 29.800
DUPLICATE
|
| 436. |
+ .png) |
⇔ |
.png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.6 | +6.7 | +6.8 |
|---|
Arrhenius(A=(1.13109e+11,'cm^3/(mol*s)'), n=0.519, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C Total Standard Deviation in ln(k): 2.8551336178
Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C]
Euclidian distance = 0
family: R_Recombination""") |
|
H298 (kcal/mol) = -92.37
S298 (cal/mol*K) = -38.89
G298 (kcal/mol) = -80.78 |
|
|
! Template reaction: R_Recombination
! Flux pairs: CH3(20), S(105); CH2O2(67), S(105);
! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C Total Standard Deviation in ln(k): 2.8551336178
! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C]
! Euclidian distance = 0
! family: R_Recombination
CH2O2(67)+CH3(20)=S(105) 1.131090e+11 0.519 0.000
|
| 437. |
+ .png) |
⇔ |
.png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.6 | +5.7 | +6.5 | +7.0 |
|---|
Arrhenius(A=(2.37e+08,'cm^3/(mol*s)'), n=1.63, Ea=(7.339,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_Cdd-O2d;HJ]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = -18.22
G298 (kcal/mol) = 3.77 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: H(5), HOCO(62); CO2(15), HOCO(62);
! Estimated using template [Od_R;HJ] for rate rule [Od_Cdd-O2d;HJ]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: R_Addition_MultipleBond
H(5)+CO2(15)=HOCO(62) 2.370000e+08 1.630 7.339
|
| 438. |
+ .png) |
⇔ |
.png) |
R_Addition_COm |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.2 | +0.9 | +1.1 | +1.2 |
|---|
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(3,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [COm;O_rad] for rate rule [COm;O_pri_rad]
Euclidian distance = 1.0
family: R_Addition_COm""") |
|
H298 (kcal/mol) = -26.22
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = -17.01 |
|
|
! Template reaction: R_Addition_COm
! Flux pairs: OH(7), HOCO(62); CO(14), HOCO(62);
! Estimated using template [COm;O_rad] for rate rule [COm;O_pri_rad]
! Euclidian distance = 1.0
! family: R_Addition_COm
OH(7)+CO(14)=HOCO(62) 3.410000e+07 0.000 3.000
|
| 439. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.5 | +7.6 | +7.7 |
|---|
Arrhenius(A=(1.72719e+11,'cm^3/(mol*s)'), n=0.75, Ea=(-0.18,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;O_Rrad] for rate rule [O_atom_triplet;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -101.15
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -100.04 |
|
|
! Template reaction: Disproportionation
! Flux pairs: O(6), OH(7); HOCO(62), CO2(15);
! Estimated using template [O_atom_triplet;O_Rrad] for rate rule [O_atom_triplet;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
O(6)+HOCO(62)=OH(7)+CO2(15) 1.727194e+11 0.750 -0.180
|
| 440. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.2 | +7.3 | +7.4 |
|---|
Arrhenius(A=(9.79796e+10,'cm^3/(mol*s)'), n=0.75, Ea=(0.19,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -102.55
S298 (cal/mol*K) = -5.39
G298 (kcal/mol) = -100.94 |
|
|
! Template reaction: Disproportionation
! Flux pairs: H(5), H2(8); HOCO(62), CO2(15);
! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
H(5)+HOCO(62)=H2(8)+CO2(15) 9.797959e+10 0.750 0.190
|
| 441. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +7.0 | +7.1 | +7.2 |
|---|
Arrhenius(A=(7.60526e+09,'cm^3/(mol*s)'), n=1, Ea=(-0.595,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -117.10
S298 (cal/mol*K) = -8.07
G298 (kcal/mol) = -114.70 |
|
|
! Template reaction: Disproportionation
! Flux pairs: OH(7), H2O(9); HOCO(62), CO2(15);
! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
OH(7)+HOCO(62)=H2O(9)+CO2(15) 7.605261e+09 1.000 -0.595
|
| 442. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -47.71
S298 (cal/mol*K) = -3.62
G298 (kcal/mol) = -46.63 |
|
|
! Template reaction: Disproportionation
! Flux pairs: O2(4), HO2(12); HOCO(62), CO2(15);
! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_COrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
O2(4)+HOCO(62)=HO2(12)+CO2(15) 1.144180e+13 0.000 0.000
|
| 443. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +7.0 | +7.2 | +7.3 |
|---|
Arrhenius(A=(5.96439e+08,'cm^3/(mol*s)'), n=1.345, Ea=(-0.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;O_Rrad] for rate rule [O_rad/NonDeO;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -85.27
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = -82.88 |
|
|
! Template reaction: Disproportionation
! Flux pairs: HO2(12), H2O2(13); HOCO(62), CO2(15);
! Estimated using template [O_rad/NonDeO;O_Rrad] for rate rule [O_rad/NonDeO;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
HO2(12)+HOCO(62)=H2O2(13)+CO2(15) 5.964394e+08 1.345 -0.800
|
| 444. |
+ (19).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;O_Rrad] for rate rule [CH2_triplet;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -108.84
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -106.04 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2(T)(19), CH3(20); HOCO(62), CO2(15);
! Estimated using template [CH2_triplet;O_Rrad] for rate rule [CH2_triplet;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
HOCO(62)+CH2(T)(19)=CO2(15)+CH3(20) 1.210000e+12 0.000 0.000
|
| 445. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -86.77
S298 (cal/mol*K) = -10.55
G298 (kcal/mol) = -83.62 |
|
|
! Template reaction: Disproportionation
! Flux pairs: HCO(16), CH2O(21); HOCO(62), CO2(15);
! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
HCO(16)+HOCO(62)=CO2(15)+CH2O(21) 1.810000e+14 0.000 0.000
|
| 446. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.20333e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;O_Rrad] for rate rule [Ct_rad/Ct;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -131.50
S298 (cal/mol*K) = -13.11
G298 (kcal/mol) = -127.60 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H(23), C2H2(24); HOCO(62), CO2(15);
! Estimated using template [Ct_rad/Ct;O_Rrad] for rate rule [Ct_rad/Ct;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
HOCO(62)+C2H(23)=CO2(15)+C2H2(24) 1.203333e+13 0.000 0.000
|
| 447. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -95.09
S298 (cal/mol*K) = -10.21
G298 (kcal/mol) = -92.05 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2OH(34), CH3OH(27); HOCO(62), CO2(15);
! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
HOCO(62)+CH2OH(34)=CO2(15)+CH3OH(27) 4.820000e+12 0.000 0.000
|
| 448. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -103.57
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -101.65 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
HOCO(62)+CH3O(28)=CO2(15)+CH3OH(27) 2.410000e+13 0.000 0.000
|
| 449. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -104.53
S298 (cal/mol*K) = -10.37
G298 (kcal/mol) = -101.44 |
|
|
! Template reaction: Disproportionation
! Flux pairs: HCCO(22), CH2CO(29); HOCO(62), CO2(15);
! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
HOCO(62)+HCCO(22)=CO2(15)+CH2CO(29) 3.010000e+13 0.000 0.000
|
| 450. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -109.12
S298 (cal/mol*K) = -12.72
G298 (kcal/mol) = -105.33 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H3(30), C2H4(31); HOCO(62), CO2(15);
! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
HOCO(62)+C2H3(30)=CO2(15)+C2H4(31) 3.010000e+13 0.000 0.000
|
| 451. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.4 | +6.4 | +6.4 |
|---|
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -99.41
S298 (cal/mol*K) = -13.60
G298 (kcal/mol) = -95.35 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H5(33), C2H6(32); HOCO(62), CO2(15);
! Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
HOCO(62)+C2H5(33)=CO2(15)+C2H6(32) 2.410000e+12 0.000 0.000
|
| 452. |
+ (48).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.9 | +7.0 | +7.1 |
|---|
Arrhenius(A=(1.63881e+11,'cm^3/(mol*s)'), n=0.562, Ea=(-0.135,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -85.01
S298 (cal/mol*K) = -10.10
G298 (kcal/mol) = -82.00 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H2O(48), CH2CHO(36); HOCO(62), CO2(15);
! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
HOCO(62)+C2H2O(48)=CO2(15)+CH2CHO(36) 1.638813e+11 0.562 -0.135
|
| 453. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(5.94631e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/CO;O_COrad]
Euclidian distance = 1.4142135623730951
family: Disproportionation""") |
|
H298 (kcal/mol) = -94.46
S298 (cal/mol*K) = -8.07
G298 (kcal/mol) = -92.06 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2CHO(36), CH3CHO(37); HOCO(62), CO2(15);
! Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/CO;O_COrad]
! Euclidian distance = 1.4142135623730951
! family: Disproportionation
HOCO(62)+CH2CHO(36)=CO2(15)+CH3CHO(37) 5.946310e+12 0.000 0.000
|
| 454. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad]
Euclidian distance = 2.23606797749979
family: Disproportionation""") |
|
H298 (kcal/mol) = -87.76
S298 (cal/mol*K) = -9.95
G298 (kcal/mol) = -84.80 |
|
|
! Template reaction: Disproportionation
! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad]
! Euclidian distance = 2.23606797749979
! family: Disproportionation
HOCO(62)+CH3CO(35)=CO2(15)+CH3CHO(37) 1.810000e+14 0.000 0.000
|
| 455. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.6 | +5.5 | +5.4 |
|---|
Arrhenius(A=(1.18113e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;O_COrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -103.42
S298 (cal/mol*K) = -11.16
G298 (kcal/mol) = -100.09 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH3(20), CH4(3); HOCO(62), CO2(15);
! Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;O_COrad]
! Euclidian distance = 2.0
! family: Disproportionation
HOCO(62)+CH3(20)=CO2(15)+CH4(3) 1.181128e+13 -0.500 0.000
|
| 456. |
+ ![[CH2]O[O](67), MW = 46.03 [CH2]O[O](67)](species1/[CH2]O[O](67).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -99.36
S298 (cal/mol*K) = -11.40
G298 (kcal/mol) = -95.96 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2O2(67), CH3OO(201); HOCO(62), CO2(15);
! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
HOCO(62)+CH2O2(67)=CO2(15)+CH3OO(201) 4.820000e+12 0.000 0.000
|
| 457. |
+ .png) |
⇔ |
![[O]C(DO)O(72), MW = 61.02 [O]C(DO)O(72)](species1/[O]C(DO)O(72).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.4 | +6.6 | +6.8 |
|---|
Arrhenius(A=(3.36862e+06,'cm^3/(mol*s)'), n=1.846, Ea=(-1.664,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ_pri] for rate rule [CO2;OJ_pri]
Euclidian distance = 2.0
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -3.34
S298 (cal/mol*K) = -29.73
G298 (kcal/mol) = 5.52 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: OH(7), CHO3(72); CO2(15), CHO3(72);
! Estimated using template [Cd_R;OJ_pri] for rate rule [CO2;OJ_pri]
! Euclidian distance = 2.0
! family: R_Addition_MultipleBond
OH(7)+CO2(15)=CHO3(72) 3.368616e+06 1.846 -1.664
|
| 458. |
+ .png) |
⇔ |
![[O]C(DO)O(72), MW = 61.02 [O]C(DO)O(72)](species1/[O]C(DO)O(72).png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.9 |
|---|
Arrhenius(A=(1.29807e+09,'cm^3/(mol*s)'), n=1.068, Ea=(-2.091,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [CO_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -104.49
S298 (cal/mol*K) = -33.47
G298 (kcal/mol) = -94.51 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: HOCO(62), CHO3(72); O(6), CHO3(72);
! Estimated using template [Y_rad;O_birad] for rate rule [CO_rad/NonDe;O_birad]
! Euclidian distance = 3.0
! family: Birad_R_Recombination
O(6)+HOCO(62)=CHO3(72) 1.298065e+09 1.068 -2.091
|
| 459. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(3.612e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 323 C2H + C2H6 <=> C2H2 + C2H5 in H_Abstraction/training
This reaction matched rate rule [Ct/H/NonDeC;C_rad/H2/Cs\H3]
family: H_Abstraction""") |
|
H298 (kcal/mol) = -32.10
S298 (cal/mol*K) = 0.48
G298 (kcal/mol) = -32.24 |
|
|
! Template reaction: H_Abstraction
! Matched reaction 323 C2H + C2H6 <=> C2H2 + C2H5 in H_Abstraction/training
! This reaction matched rate rule [Ct/H/NonDeC;C_rad/H2/Cs\H3]
! family: H_Abstraction
C2H(23)+C2H6(32)=C2H2(24)+C2H5(33) 3.612000e+12 0.000 0.000
|
| 460. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.1 | +5.5 | +5.7 |
|---|
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -55.26
S298 (cal/mol*K) = -7.47
G298 (kcal/mol) = -53.04 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
C2H2O(48)+C2H3(30)=HCCO(22)+C2H4(31) 2.410000e+12 0.000 6.000
|
| 461. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.7 | +6.6 | +7.1 |
|---|
Arrhenius(A=(0.0834,'cm^3/(mol*s)'), n=4.34, Ea=(1,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1789 used for Cd_Cdd/H2;Cd_Cd\H2_pri_rad
Exact match found for rate rule [Cd_Cdd/H2;Cd_Cd\H2_pri_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -4.59
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = -3.89 |
|
|
! Template reaction: H_Abstraction
! From training reaction 1789 used for Cd_Cdd/H2;Cd_Cd\H2_pri_rad
! Exact match found for rate rule [Cd_Cdd/H2;Cd_Cd\H2_pri_rad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
CH2CO(29)+C2H3(30)=HCCO(22)+C2H4(31) 8.340000e-02 4.340 1.000
|
| 462. |
+ .png) |
⇔ |
+ (26).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.8 | +7.0 | +7.1 |
|---|
Arrhenius(A=(9.45223e+09,'cm^3/(mol*s)'), n=0.932, Ea=(-0.112,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [CH_doublet;O_COrad]
Euclidian distance = 3.1622776601683795
family: Disproportionation""") |
|
H298 (kcal/mol) = -90.22
S298 (cal/mol*K) = -7.65
G298 (kcal/mol) = -87.94 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH(18), CH2(S)(26); HOCO(62), CO2(15);
! Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [CH_doublet;O_COrad]
! Euclidian distance = 3.1622776601683795
! family: Disproportionation
CH(18)+HOCO(62)=CO2(15)+CH2(S)(26) 9.452229e+09 0.932 -0.112
|
| 463. |
+ .png) |
⇔ |
.png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.1 | +5.1 | +6.2 | +6.8 |
|---|
Arrhenius(A=(1.27898e+11,'cm^3/(mol*s)'), n=0.923, Ea=(12.62,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;HJ] for rate rule [CO2;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond
Ea raised from 49.4 to 52.8 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 11.81
S298 (cal/mol*K) = -18.07
G298 (kcal/mol) = 17.20 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: H(5), CHO2(63); CO2(15), CHO2(63);
! Estimated using template [Cdd_Od;HJ] for rate rule [CO2;HJ]
! Euclidian distance = 1.0
! family: R_Addition_MultipleBond
! Ea raised from 49.4 to 52.8 kJ/mol to match endothermicity of reaction.
H(5)+CO2(15)=CHO2(63) 1.278980e+11 0.923 12.620
|
| 464. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;COpri_Rrad] for rate rule [O_atom_triplet;COpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -114.62
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = -113.46 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_atom_triplet;COpri_Rrad] for rate rule [O_atom_triplet;COpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
O(6)+CHO2(63)=OH(7)+CO2(15) 2.000000e+13 0.000 4.000
|
| 465. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;COpri_Rrad] for rate rule [H_rad;COpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -116.02
S298 (cal/mol*K) = -5.54
G298 (kcal/mol) = -114.37 |
|
|
! Template reaction: Disproportionation
! Estimated using template [H_rad;COpri_Rrad] for rate rule [H_rad;COpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
H(5)+CHO2(63)=H2(8)+CO2(15) 1.100000e+13 0.000 0.000
|
| 466. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;COpri_Rrad] for rate rule [O_pri_rad;COpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -130.58
S298 (cal/mol*K) = -8.23
G298 (kcal/mol) = -128.13 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_pri_rad;COpri_Rrad] for rate rule [O_pri_rad;COpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
OH(7)+CHO2(63)=H2O(9)+CO2(15) 1.200000e+13 0.000 0.000
|
| 467. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +5.1 | +5.1 | +5.1 |
|---|
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;COpri_Rrad] for rate rule [O2b;COpri_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -61.18
S298 (cal/mol*K) = -3.77
G298 (kcal/mol) = -60.06 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O2b;COpri_Rrad] for rate rule [O2b;COpri_Orad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
O2(4)+CHO2(63)=HO2(12)+CO2(15) 1.400000e+11 0.000 0.000
|
| 468. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.4 | +6.6 | +6.7 |
|---|
Arrhenius(A=(1.46482e+08,'cm^3/(mol*s)'), n=1.345, Ea=(-0.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -98.75
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -96.31 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
HO2(12)+CHO2(63)=H2O2(13)+CO2(15) 1.464815e+08 1.345 -0.800
|
| 469. |
+ (19).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4.03965e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -122.31
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -119.47 |
|
|
! Template reaction: Disproportionation
! Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;COpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CHO2(63)+CH2(T)(19)=CO2(15)+CH3(20) 4.039648e+12 0.000 0.000
|
| 470. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -100.24
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -97.05 |
|
|
! Template reaction: Disproportionation
! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
HCO(16)+CHO2(63)=CO2(15)+CH2O(21) 1.810000e+14 0.000 0.000
|
| 471. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6.30423e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -144.98
S298 (cal/mol*K) = -13.27
G298 (kcal/mol) = -141.02 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;COpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CHO2(63)+C2H(23)=CO2(15)+C2H2(24) 6.304228e+12 0.000 0.000
|
| 472. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.12785e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -108.57
S298 (cal/mol*K) = -10.36
G298 (kcal/mol) = -105.48 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CHO2(63)+CH2OH(34)=CO2(15)+CH3OH(27) 1.127852e+12 0.000 0.000
|
| 473. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -117.04
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -115.08 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CHO2(63)+CH3O(28)=CO2(15)+CH3OH(27) 2.410000e+13 0.000 0.000
|
| 474. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.1 | +6.2 | +6.2 |
|---|
Arrhenius(A=(6.45964e+12,'cm^3/(mol*s)'), n=-0.14, Ea=(1.2,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -118.00
S298 (cal/mol*K) = -10.53
G298 (kcal/mol) = -114.86 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CHO2(63)+HCCO(22)=CO2(15)+CH2CO(29) 6.459636e+12 -0.140 1.200
|
| 475. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.1 | +6.2 | +6.2 |
|---|
Arrhenius(A=(6.45964e+12,'cm^3/(mol*s)'), n=-0.14, Ea=(1.2,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -122.59
S298 (cal/mol*K) = -12.88
G298 (kcal/mol) = -118.76 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CHO2(63)+C2H3(30)=CO2(15)+C2H4(31) 6.459636e+12 -0.140 1.200
|
| 476. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.9 | +6.0 | +6.0 |
|---|
Arrhenius(A=(2.30677e+12,'cm^3/(mol*s)'), n=-0.07, Ea=(1.2,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -112.88
S298 (cal/mol*K) = -13.75
G298 (kcal/mol) = -108.78 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CHO2(63)+C2H5(33)=CO2(15)+C2H6(32) 2.306766e+12 -0.070 1.200
|
| 477. |
+ (48).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;COpri_Rrad] for rate rule [Y_1centerbirad;COpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -98.48
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -95.43 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_1centerbirad;COpri_Rrad] for rate rule [Y_1centerbirad;COpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
CHO2(63)+C2H2O(48)=CO2(15)+CH2CHO(36) 2.000000e+13 0.000 4.000
|
| 478. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.9 | +5.9 | +6.0 |
|---|
Arrhenius(A=(1.65995e+12,'cm^3/(mol*s)'), n=-0.047, Ea=(1.024,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/CO;COpri_Orad]
Euclidian distance = 2.23606797749979
family: Disproportionation""") |
|
H298 (kcal/mol) = -107.93
S298 (cal/mol*K) = -8.22
G298 (kcal/mol) = -105.48 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/CO;COpri_Orad]
! Euclidian distance = 2.23606797749979
! family: Disproportionation
CHO2(63)+CH2CHO(36)=CO2(15)+CH3CHO(37) 1.659953e+12 -0.047 1.024
|
| 479. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad]
Euclidian distance = 2.8284271247461903
family: Disproportionation""") |
|
H298 (kcal/mol) = -101.24
S298 (cal/mol*K) = -10.11
G298 (kcal/mol) = -98.22 |
|
|
! Template reaction: Disproportionation
! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad]
! Euclidian distance = 2.8284271247461903
! family: Disproportionation
CHO2(63)+CH3CO(35)=CO2(15)+CH3CHO(37) 1.810000e+14 0.000 0.000
|
| 480. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.6 | +5.5 | +5.4 |
|---|
Arrhenius(A=(1.18113e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -116.90
S298 (cal/mol*K) = -11.32
G298 (kcal/mol) = -113.52 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CHO2(63)+CH3(20)=CO2(15)+CH4(3) 1.181128e+13 -0.500 0.000
|
| 481. |
+ ![[CH2]O[O](67), MW = 46.03 [CH2]O[O](67)](species1/[CH2]O[O](67).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.12785e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -112.83
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = -109.39 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CHO2(63)+CH2O2(67)=CO2(15)+CH3OO(201) 1.127852e+12 0.000 0.000
|
| 482. |
+ .png) |
⇔ |
.png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.4 | +7.5 | +7.6 |
|---|
Arrhenius(A=(2.46289e+10,'cm^3/(mol*s)'), n=0.968, Ea=(-0.479,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -54.54
S298 (cal/mol*K) = -32.65
G298 (kcal/mol) = -44.81 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: CHO2(63), CHO3(90); O(6), CHO3(90);
! Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: Birad_R_Recombination
O(6)+CHO2(63)=CHO3(90) 2.462893e+10 0.968 -0.479
|
| 483. |
.png) |
⇔ |
.png) |
intra_H_migration |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.0 | +7.9 | +9.8 | +10.8 |
|---|
Arrhenius(A=(4.3e+14,'s^-1'), n=-0.27, Ea=(27.24,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;O_rad_out;XH_out] for rate rule [R2H_S;O_rad_out;CO_H_out]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration""") |
|
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = -13.43 |
|
|
! Template reaction: intra_H_migration
! Flux pairs: CHO2(63), HOCO(62);
! Estimated using template [R2H_S;O_rad_out;XH_out] for rate rule [R2H_S;O_rad_out;CO_H_out]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: intra_H_migration
CHO2(63)=HOCO(62) 4.300000e+14 -0.270 27.240
|
| 484. |
+ .png) |
⇔ |
+ (26).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.1 | +6.2 | +6.3 |
|---|
Arrhenius(A=(2.52428e+12,'cm^3/(mol*s)'), n=0, Ea=(1.333,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;COpri_Rrad] for rate rule [CH_doublet;COpri_Orad]
Euclidian distance = 3.1622776601683795
family: Disproportionation""") |
|
H298 (kcal/mol) = -103.69
S298 (cal/mol*K) = -7.80
G298 (kcal/mol) = -101.37 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad_birad_trirad_quadrad;COpri_Rrad] for rate rule [CH_doublet;COpri_Orad]
! Euclidian distance = 3.1622776601683795
! family: Disproportionation
CH(18)+CHO2(63)=CO2(15)+CH2(S)(26) 2.524285e+12 0.000 1.333
|
| 485. |
+ .png) |
⇔ |
.png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.9 |
|---|
Arrhenius(A=(1.29807e+09,'cm^3/(mol*s)'), n=1.068, Ea=(-2.091,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [CO_pri_rad;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -99.94
S298 (cal/mol*K) = -31.66
G298 (kcal/mol) = -90.51 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: HCO(16), CHO2(63); O(6), CHO2(63);
! Estimated using template [Y_rad;O_birad] for rate rule [CO_pri_rad;O_birad]
! Euclidian distance = 3.0
! family: Birad_R_Recombination
O(6)+HCO(16)=CHO2(63) 1.298065e+09 1.068 -2.091
|
| 486. |
(997).png) |
→ |
.png) |
Singlet_Val6_to_triplet |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +10.5 | +10.6 | +10.6 | +10.6 |
|---|
Arrhenius(A=(4.5e+10,'s^-1'), n=0, Ea=(0.397,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 0 O2(S) => O2(T) in Singlet_Val6_to_triplet/training
This reaction matched rate rule [O2]
family: Singlet_Val6_to_triplet""") |
|
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54 |
|
|
! Template reaction: Singlet_Val6_to_triplet
! Flux pairs: O2(S)(997), O2(4);
! Matched reaction 0 O2(S) => O2(T) in Singlet_Val6_to_triplet/training
! This reaction matched rate rule [O2]
! family: Singlet_Val6_to_triplet
O2(S)(997)=>O2(4) 4.500000e+10 0.000 0.397
|
| 487. |
+ (48).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4.03965e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -54.98
S298 (cal/mol*K) = -4.15
G298 (kcal/mol) = -53.75 |
|
|
! Template reaction: Disproportionation
! Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CH2(T)(19)+C2H2O(48)=CH3(20)+HCCO(22) 4.039648e+12 0.000 0.000
|
| 488. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.6 | +6.1 | +6.4 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;Y_1centerbirad] for rate rule [Cd_Cdd/H2;CH2_triplet]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 0.97
G298 (kcal/mol) = -4.60 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [Cd_Cdd/H2;Y_1centerbirad] for rate rule [Cd_Cdd/H2;CH2_triplet]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
CH2(T)(19)+CH2CO(29)=CH3(20)+HCCO(22) 2.000000e+13 0.000 8.000
|
| 489. |
+ (48).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -32.91
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -31.33 |
|
|
! Template reaction: Disproportionation
! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
HCO(16)+C2H2O(48)=CH2O(21)+HCCO(22) 1.810000e+14 0.000 0.000
|
| 490. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.0 | +3.4 | +4.7 | +5.5 |
|---|
Arrhenius(A=(186.489,'cm^3/(mol*s)'), n=3.18, Ea=(11.165,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -17.76
S298 (cal/mol*K) = 0.18
G298 (kcal/mol) = -17.81 |
|
|
! Template reaction: H_Abstraction
! Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
CH2O(21)+HCCO(22)=HCO(16)+CH2CO(29) 1.864894e+02 3.180 11.165
|
| 491. |
+ (48).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.1 | +5.5 | +5.7 |
|---|
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -50.67
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -49.14 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
HCCO(22)+C2H2O(48)=HCCO(22)+CH2CO(29) 2.410000e+12 0.000 6.000
|
| 492. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -65.43
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -62.37 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2O2(67), CH3OO(201); C2H3(30), C2H2(24);
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH2O2(67)+C2H3(30)=CH3OO(201)+C2H2(24) 4.000000e+13 0.000 0.000
|
| 493. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.5 | +7.7 | +7.7 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -51.08
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -48.41 |
|
|
! Template reaction: Disproportionation
! Estimated using an average for rate rule [Y_1centerbirad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H2O(48)+C2H3(30)=C2H2(24)+CH2CHO(36) 1.000000e+14 0.000 2.390
|
| 494. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Ct_rad/Ct] for rate rule [C/H3/CO;Ct_rad/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -37.04
S298 (cal/mol*K) = -5.05
G298 (kcal/mol) = -35.54 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [C/H3/OneDe;Ct_rad/Ct] for rate rule [C/H3/CO;Ct_rad/Ct]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: H_Abstraction
C2H(23)+CH3CHO(37)=C2H2(24)+CH2CHO(36) 1.000000e+13 0.000 0.000
|
| 495. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.7 | +2.3 | +4.3 | +5.5 |
|---|
Arrhenius(A=(0.099,'cm^3/(mol*s)'), n=4.34, Ea=(17,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 888 used for C/H3/Cs\H3;Cd_Cdd_rad/H
Exact match found for rate rule [C/H3/Cs\H3;Cd_Cdd_rad/H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 6.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -5.12
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = -6.08 |
|
|
! Template reaction: H_Abstraction
! From training reaction 888 used for C/H3/Cs\H3;Cd_Cdd_rad/H
! Exact match found for rate rule [C/H3/Cs\H3;Cd_Cdd_rad/H]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 6.0
! family: H_Abstraction
HCCO(22)+C2H6(32)=CH2CO(29)+C2H5(33) 9.900000e-02 4.340 17.000
|
| 496. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_COrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -43.97
S298 (cal/mol*K) = -7.01
G298 (kcal/mol) = -41.88 |
|
|
! Template reaction: Disproportionation
! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_COrad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
C2H2O(48)+CH3CO(35)=CH2CO(29)+CH2CHO(36) 3.900000e+13 0.000 0.000
|
| 497. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +3.9 | +4.3 | +4.5 |
|---|
Arrhenius(A=(1.42710e+11,'cm^3/(mol*s)'), n=-0.021, Ea=(5.308,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [Y_1centerbirad;Cdpri_Orad]
Euclidian distance = 1.4142135623730951
family: Disproportionation""") |
|
H298 (kcal/mol) = -50.67
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -49.14 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [Y_1centerbirad;Cdpri_Orad]
! Euclidian distance = 1.4142135623730951
! family: Disproportionation
C2H2O(48)+CH2CHO(36)=CH2CO(29)+CH2CHO(36) 1.427105e+11 -0.021 5.308
|
| 498. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.8 | +2.2 | +3.8 | +4.8 |
|---|
Arrhenius(A=(0.00619098,'cm^3/(mol*s)'), n=4.34, Ea=(12.1,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Cd_Cdd_rad/H] for rate rule [C/H3/CO;Cd_Cdd_rad/H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -10.07
S298 (cal/mol*K) = -2.31
G298 (kcal/mol) = -9.38 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [C/H3/OneDe;Cd_Cdd_rad/H] for rate rule [C/H3/CO;Cd_Cdd_rad/H]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: H_Abstraction
HCCO(22)+CH3CHO(37)=CH2CO(29)+CH2CHO(36) 6.190983e-03 4.340 12.100
|
| 499. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -7.4 | -0.7 | +1.9 | +3.3 |
|---|
Arrhenius(A=(0.0042,'cm^3/(mol*s)'), n=4.36, Ea=(24.679,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;O_sec_rad] for rate rule [Cd_Cdd/H2;O_rad/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = 0.96
S298 (cal/mol*K) = 3.94
G298 (kcal/mol) = -0.21 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [Cd_Cdd/H2;O_sec_rad] for rate rule [Cd_Cdd/H2;O_rad/NonDeC]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
CH3O(28)+CH2CO(29)=CH3OH(27)+HCCO(22) 4.200000e-03 4.360 24.679
|
| 501. |
+ .png) |
⇔ |
.png) |
1,2_Insertion_carbene |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(2.15646e+11,'cm^3/(mol*s)'), n=0.444, Ea=(-1.216,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene-HH;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene""") |
|
H298 (kcal/mol) = -107.20
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = -96.77 |
|
|
! Template reaction: 1,2_Insertion_carbene
! Flux pairs: CH2(S)(26), C3H7(198); C2H5(33), C3H7(198);
! Estimated using an average for rate rule [carbene-HH;R_H]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 3.0
! family: 1,2_Insertion_carbene
CH2(S)(26)+C2H5(33)=C3H7(198) 2.156457e+11 0.444 -1.216
|
| 502. |
+ .png) |
⇔ |
.png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.4 | +7.4 | +7.5 |
|---|
Arrhenius(A=(1.04989e+12,'cm^3/(mol*s)'), n=0.418, Ea=(-0.453,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -98.22
S298 (cal/mol*K) = -36.45
G298 (kcal/mol) = -87.36 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: C2H5(33), C3H7(198); CH2(T)(19), C3H7(198);
! Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad]
! Euclidian distance = 4.0
! family: Birad_R_Recombination
CH2(T)(19)+C2H5(33)=C3H7(198) 1.049894e+12 0.418 -0.453
|
| 503. |
+ .png) |
⇔ |
.png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.5 | +2.5 | +3.9 | +4.7 |
|---|
Arrhenius(A=(8.04e+06,'cm^3/(mol*s)'), n=1.68, Ea=(15.766,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ-HHH] for rate rule [CO2;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond
Ea raised from 58.9 to 66.0 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 14.08
S298 (cal/mol*K) = -29.69
G298 (kcal/mol) = 22.92 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: CH3(20), S(141); CO2(15), S(141);
! Estimated using template [Cdd_Od;CsJ-HHH] for rate rule [CO2;CsJ-HHH]
! Euclidian distance = 1.0
! family: R_Addition_MultipleBond
! Ea raised from 58.9 to 66.0 kJ/mol to match endothermicity of reaction.
CO2(15)+CH3(20)=S(141) 8.040000e+06 1.680 15.766
|
| 504. |
+ .png) |
⇔ |
.png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.9 |
|---|
Arrhenius(A=(1.29807e+09,'cm^3/(mol*s)'), n=1.068, Ea=(-2.091,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [CO_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -102.18
S298 (cal/mol*K) = -34.49
G298 (kcal/mol) = -91.90 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: CH3CO(35), S(141); O(6), S(141);
! Estimated using template [Y_rad;O_birad] for rate rule [CO_rad/NonDe;O_birad]
! Euclidian distance = 3.0
! family: Birad_R_Recombination
O(6)+CH3CO(35)=S(141) 1.298065e+09 1.068 -2.091
|
| 506. |
+ .png) |
⇔ |
.png) |
1,2_Insertion_carbene |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.7 | +6.8 |
|---|
Arrhenius(A=(1.43764e+11,'cm^3/(mol*s)'), n=0.444, Ea=(-1.216,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene-HH;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene""") |
|
H298 (kcal/mol) = -109.64
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -98.88 |
|
|
! Template reaction: 1,2_Insertion_carbene
! Flux pairs: CH2(S)(26), C3H5(195); C2H3(30), C3H5(195);
! Estimated using an average for rate rule [carbene-HH;R_H]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: 1,2_Insertion_carbene
CH2(S)(26)+C2H3(30)=C3H5(195) 1.437638e+11 0.444 -1.216
|
| 507. |
+ .png) |
⇔ |
.png) |
R_Addition_COm |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.2 | +0.9 | +1.1 | +1.2 |
|---|
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(3,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 9 CH3O + CO <=> C2H3O2 in R_Addition_COm/training
This reaction matched rate rule [COm;O_rad/NonDe]
family: R_Addition_COm""") |
|
H298 (kcal/mol) = -16.18
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -6.92 |
|
|
! Template reaction: R_Addition_COm
! Flux pairs: CH3O(28), S(117); CO(14), S(117);
! Matched reaction 9 CH3O + CO <=> C2H3O2 in R_Addition_COm/training
! This reaction matched rate rule [COm;O_rad/NonDe]
! family: R_Addition_COm
CO(14)+CH3O(28)=S(117) 3.410000e+07 0.000 3.000
|
| 508. |
+ .png) |
⇔ |
.png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.8 | +1.0 | +3.1 | +4.2 |
|---|
Arrhenius(A=(23362.8,'cm^3/(mol*s)'), n=2.536, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 21.35
S298 (cal/mol*K) = -26.92
G298 (kcal/mol) = 29.37 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: CH3(20), S(117); CO2(15), S(117);
! Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: R_Addition_MultipleBond
! Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.
CO2(15)+CH3(20)=S(117) 2.336277e+04 2.536 22.857
|
| 509. |
+ (26).png) |
⇔ |
.png) |
1,2_Insertion_carbene |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.5 | +6.4 | +6.5 |
|---|
Arrhenius(A=(7.18819e+10,'cm^3/(mol*s)'), n=0.444, Ea=(-1.216,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene-HH;R_H]
Euclidian distance = 0
family: 1,2_Insertion_carbene""") |
|
H298 (kcal/mol) = -96.48
S298 (cal/mol*K) = -34.89
G298 (kcal/mol) = -86.08 |
|
|
! Template reaction: 1,2_Insertion_carbene
! Flux pairs: CH2(S)(26), S(117); HOCO(62), S(117);
! Estimated using an average for rate rule [carbene-HH;R_H]
! Euclidian distance = 0
! family: 1,2_Insertion_carbene
HOCO(62)+CH2(S)(26)=S(117) 7.188190e+10 0.444 -1.216
|
| 510. |
+ .png) |
⇔ |
.png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.4 | +7.4 | +7.5 |
|---|
Arrhenius(A=(1.04989e+12,'cm^3/(mol*s)'), n=0.418, Ea=(-0.453,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Ct_rad;Birad]
Euclidian distance = 1.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -145.06
S298 (cal/mol*K) = -37.65
G298 (kcal/mol) = -133.84 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: C2H(23), C3H3(4828); CH2(T)(19), C3H3(4828);
! Estimated using template [Y_rad;Birad] for rate rule [Ct_rad;Birad]
! Euclidian distance = 1.0
! family: Birad_R_Recombination
CH2(T)(19)+C2H(23)=C3H3(4828) 1.049894e+12 0.418 -0.453
|
| 511. |
+ .png) |
⇔ |
, MW = 71.05 C#CCO[O](5308)](species1/C%23CCO[O](5308).png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +5.6 | +6.0 | +6.2 |
|---|
Arrhenius(A=(47800,'cm^3/(mol*s)'), n=2.243, Ea=(-1.064,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 41 C3H3 + O2 <=> C3H3O2 in R_Recombination/training
This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing]
family: R_Recombination""") |
|
H298 (kcal/mol) = -19.98
S298 (cal/mol*K) = -34.18
G298 (kcal/mol) = -9.79 |
|
|
! Template reaction: R_Recombination
! Flux pairs: C3H3(4828), S(5308); O2(4), S(5308);
! Matched reaction 41 C3H3 + O2 <=> C3H3O2 in R_Recombination/training
! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing]
! family: R_Recombination
O2(4)+C3H3(4828)=S(5308) 4.780000e+04 2.243 -1.064
|
| 512. |
+ .png) |
⇔ |
, MW = 71.05 C#CCO[O](5308)](species1/C%23CCO[O](5308).png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.1 | +6.1 | +6.2 |
|---|
Arrhenius(A=(1.06477e+11,'cm^3/(mol*s)'), n=0.348, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999
Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R]
Euclidian distance = 0
family: R_Recombination""") |
|
H298 (kcal/mol) = -123.66
S298 (cal/mol*K) = -42.79
G298 (kcal/mol) = -110.91 |
|
|
! Template reaction: R_Recombination
! Flux pairs: C2H(23), S(5308); CH2O2(67), S(5308);
! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999
! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R]
! Euclidian distance = 0
! family: R_Recombination
CH2O2(67)+C2H(23)=S(5308) 1.064770e+11 0.348 0.000
|
| 513. |
+ .png) |
⇔ |
, MW = 71.05 CDCDCO[O](5307)](species1/CDCDCO[O](5307).png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.1 | +5.6 | +6.0 |
|---|
Arrhenius(A=(8270,'cm^3/(mol*s)'), n=2.525, Ea=(1.989,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42 C3H3-2 + O2 <=> C3H3O2-2 in R_Recombination/training
This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R]
family: R_Recombination""") |
|
H298 (kcal/mol) = -21.88
S298 (cal/mol*K) = -35.50
G298 (kcal/mol) = -11.30 |
|
|
! Template reaction: R_Recombination
! Flux pairs: C3H3(4828), S(5307); O2(4), S(5307);
! Matched reaction 42 C3H3-2 + O2 <=> C3H3O2-2 in R_Recombination/training
! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R]
! family: R_Recombination
O2(4)+C3H3(4828)=S(5307) 8.270000e+03 2.525 1.989
|
| 514. |
, MW = 71.05 CDCDCO[O](5307)](species1/CDCDCO[O](5307).png) |
⇔ |
![CD[C]C1OO1(5748), MW = 71.05 CD[C]C1OO1(5748)](species1/CD[C]C1OO1(5748).png) |
Intra_R_Add_Exocyclic |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +9.4 | +10.3 | +10.8 |
|---|
Arrhenius(A=(2.65471e+09,'s^-1'), n=0.753, Ea=(10.495,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic""") |
|
H298 (kcal/mol) = 9.97
S298 (cal/mol*K) = -0.53
G298 (kcal/mol) = 10.12 |
|
|
! Template reaction: Intra_R_Add_Exocyclic
! Flux pairs: S(5307), S(5748);
! Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O]
! Euclidian distance = 1.0
! family: Intra_R_Add_Exocyclic
S(5307)=S(5748) 2.654713e+09 0.753 10.495
|
| 515. |
, MW = 71.05 C#CCO[O](5308)](species1/C%23CCO[O](5308).png) |
⇔ |
![[C]1DCOOC1(5414), MW = 71.05 [C]1DCOOC1(5414)](species1/[C]1DCOOC1(5414).png) |
Intra_R_Add_Endocyclic |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +8.9 | +10.0 | +10.5 |
|---|
Arrhenius(A=(3.47e+11,'s^-1'), n=0.15, Ea=(14,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic""") |
|
H298 (kcal/mol) = 8.38
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = 9.19 |
|
|
! Template reaction: Intra_R_Add_Endocyclic
! Flux pairs: S(5308), S(5414);
! Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_O]
! Euclidian distance = 1.0
! family: Intra_R_Add_Endocyclic
S(5308)=S(5414) 3.470000e+11 0.150 14.000
|
| 516. |
, MW = 71.05 CDCDCO[O](5307)](species1/CDCDCO[O](5307).png) |
⇔ |
![[C]1DCOOC1(5414), MW = 71.05 [C]1DCOOC1(5414)](species1/[C]1DCOOC1(5414).png) |
Intra_R_Add_Endocyclic |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +8.0 | +9.2 | +9.7 |
|---|
Arrhenius(A=(6.01304e+12,'s^-1'), n=-0.372, Ea=(16.645,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R5_linear;doublebond_intra_CdCdd;radadd_intra] for rate rule [R5_linear;doublebond_intra_CdCdd;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic""") |
|
H298 (kcal/mol) = 10.29
S298 (cal/mol*K) = -1.41
G298 (kcal/mol) = 10.71 |
|
|
! Template reaction: Intra_R_Add_Endocyclic
! Flux pairs: S(5307), S(5414);
! Estimated using template [R5_linear;doublebond_intra_CdCdd;radadd_intra] for rate rule [R5_linear;doublebond_intra_CdCdd;radadd_intra_O]
! Euclidian distance = 1.0
! family: Intra_R_Add_Endocyclic
S(5307)=S(5414) 6.013036e+12 -0.372 16.645
|
| 517. |
.png) |
⇔ |
+ .png) |
R_Addition_COm |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +10.9 | +12.1 | +12.7 |
|---|
Arrhenius(A=(8.417e+12,'s^-1'), n=0.428, Ea=(15.009,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2 C3H5O <=> CO + C2H5 in R_Addition_COm/training
This reaction matched rate rule [COm;CH2CH3]
family: R_Addition_COm""") |
|
H298 (kcal/mol) = 9.53
S298 (cal/mol*K) = 31.58
G298 (kcal/mol) = 0.12 |
|
|
! Template reaction: R_Addition_COm
! Flux pairs: C3H5O(127), C2H5(33); C3H5O(127), CO(14);
! Matched reaction 2 C3H5O <=> CO + C2H5 in R_Addition_COm/training
! This reaction matched rate rule [COm;CH2CH3]
! family: R_Addition_COm
C3H5O(127)=CO(14)+C2H5(33) 8.417000e+12 0.428 15.009
|
| 518. |
.png) |
⇔ |
+ .png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.9 | +4.5 | +7.8 | +9.5 |
|---|
Arrhenius(A=(2.977e+09,'s^-1'), n=1.37, Ea=(41.408,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 209 C3H5O-2 <=> C2H2O-2 + CH3 in R_Addition_MultipleBond/training
This reaction matched rate rule [Cds-HH_Ck;CsJ-HHH]
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = 30.40
S298 (cal/mol*K) = 29.39
G298 (kcal/mol) = 21.65 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: C3H5O(127), CH3(20); C3H5O(127), CH2CO(29);
! Matched reaction 209 C3H5O-2 <=> C2H2O-2 + CH3 in R_Addition_MultipleBond/training
! This reaction matched rate rule [Cds-HH_Ck;CsJ-HHH]
! family: R_Addition_MultipleBond
C3H5O(127)=CH3(20)+CH2CO(29) 2.977000e+09 1.370 41.408
|
| 519. |
+ .png) |
⇔ |
.png) |
1,2_Insertion_carbene |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(2.15646e+11,'cm^3/(mol*s)'), n=0.444, Ea=(-1.216,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene-HH;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene""") |
|
H298 (kcal/mol) = -107.19
S298 (cal/mol*K) = -34.26
G298 (kcal/mol) = -96.98 |
|
|
! Template reaction: 1,2_Insertion_carbene
! Flux pairs: CH2(S)(26), C3H5O(127); CH3CO(35), C3H5O(127);
! Estimated using an average for rate rule [carbene-HH;R_H]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 3.0
! family: 1,2_Insertion_carbene
CH2(S)(26)+CH3CO(35)=C3H5O(127) 2.156457e+11 0.444 -1.216
|
| 520. |
+ .png) |
⇔ |
![C#CC[C]DO(5238), MW = 67.07 C#CC[C]DO(5238)](species1/C%23CC[C]DO(5238).png) |
R_Addition_COm |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +4.8 | +5.5 | +5.8 |
|---|
Arrhenius(A=(7.0706e+08,'cm^3/(mol*s)'), n=1.094, Ea=(5.868,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [COm;C_pri_rad] for rate rule [COm;C_rad/H2/Ct]
Euclidian distance = 1.0
family: R_Addition_COm""") |
|
H298 (kcal/mol) = 1.66
S298 (cal/mol*K) = -32.55
G298 (kcal/mol) = 11.36 |
|
|
! Template reaction: R_Addition_COm
! Flux pairs: C3H3(4828), S(5238); CO(14), S(5238);
! Estimated using template [COm;C_pri_rad] for rate rule [COm;C_rad/H2/Ct]
! Euclidian distance = 1.0
! family: R_Addition_COm
CO(14)+C3H3(4828)=S(5238) 7.070602e+08 1.094 5.868
|
| 521. |
+ .png) |
⇔ |
![C#CC[C]DO(5238), MW = 67.07 C#CC[C]DO(5238)](species1/C%23CC[C]DO(5238).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.5 | +3.4 | +4.6 | +5.2 |
|---|
Arrhenius(A=(560775,'cm^3/(mol*s)'), n=2.011, Ea=(10.804,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Ck;CJ] for rate rule [Cds-HH_Ck;CtJ_Ct]
Euclidian distance = 2.0
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -64.49
S298 (cal/mol*K) = -34.06
G298 (kcal/mol) = -54.34 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: CH2CO(29), S(5238); C2H(23), S(5238);
! Estimated using template [Cds-HH_Ck;CJ] for rate rule [Cds-HH_Ck;CtJ_Ct]
! Euclidian distance = 2.0
! family: R_Addition_MultipleBond
C2H(23)+CH2CO(29)=S(5238) 5.607753e+05 2.011 10.804
|
| 522. |
.png) |
⇔ |
![[C]1DCC1(5215), MW = 39.06 [C]1DCC1(5215)](species1/[C]1DCC1(5215).png) |
Intra_R_Add_Endocyclic |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -12.4 | -0.2 | +3.9 | +6.1 |
|---|
Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(54,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 143 C3H3 <=> C3H3-2 in Intra_R_Add_Endocyclic/training
This reaction matched rate rule [R3;doublebond_intra_CdCdd;radadd_intra_cdsingleH]
family: Intra_R_Add_Endocyclic""") |
|
H298 (kcal/mol) = 39.91
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = 39.96 |
|
|
! Template reaction: Intra_R_Add_Endocyclic
! Flux pairs: C3H3(4828), C3H3(5215);
! Matched reaction 143 C3H3 <=> C3H3-2 in Intra_R_Add_Endocyclic/training
! This reaction matched rate rule [R3;doublebond_intra_CdCdd;radadd_intra_cdsingleH]
! family: Intra_R_Add_Endocyclic
C3H3(4828)=C3H3(5215) 1.050000e+08 1.192 54.000
|
| 523. |
+ .png) |
⇔ |
![CDCDC[C]DO(5236), MW = 67.07 CDCDC[C]DO(5236)](species1/CDCDC[C]DO(5236).png) |
R_Addition_COm |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +4.1 | +4.5 | +4.7 |
|---|
Arrhenius(A=(1.51e+11,'cm^3/(mol*s)'), n=0, Ea=(4.81,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 7 used for COm;Cd_pri_rad
Exact match found for rate rule [COm;Cd_pri_rad]
Euclidian distance = 0
family: R_Addition_COm""") |
|
H298 (kcal/mol) = -3.74
S298 (cal/mol*K) = -34.28
G298 (kcal/mol) = 6.48 |
|
|
! Template reaction: R_Addition_COm
! Flux pairs: C3H3(4828), S(5236); CO(14), S(5236);
! From training reaction 7 used for COm;Cd_pri_rad
! Exact match found for rate rule [COm;Cd_pri_rad]
! Euclidian distance = 0
! family: R_Addition_COm
CO(14)+C3H3(4828)=S(5236) 1.510000e+11 0.000 4.810
|
| 525. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.3 | +1.7 | +3.1 | +3.8 |
|---|
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(18.5,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 180 used for O2b;Cds/H/NonDe_d_Rrad
Exact match found for rate rule [O2b;Cds/H/NonDe_d_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -17.03
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = -16.94 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C3H5(195), C3H4(2596); O2(4), HO2(12);
! From training reaction 180 used for O2b;Cds/H/NonDe_d_Rrad
! Exact match found for rate rule [O2b;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
O2(4)+C3H5(195)=HO2(12)+C3H4(2596) 6.000000e+11 0.000 18.500
|
| 527. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.9 | +4.3 | +5.4 | +6.1 |
|---|
Arrhenius(A=(7.86726,'cm^3/(mol*s)'), n=3.605, Ea=(6.323,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;O_atom_triplet] for rate rule [C/H3/Ct;O_atom_triplet]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -10.79
S298 (cal/mol*K) = 7.11
G298 (kcal/mol) = -12.91 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [C/H3/OneDe;O_atom_triplet] for rate rule [C/H3/Ct;O_atom_triplet]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: H_Abstraction
O(6)+C3H4(2596)=OH(7)+C3H3(4828) 7.867260e+00 3.605 6.323
|
| 531. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.6 | +3.4 | +4.2 | +4.6 |
|---|
Arrhenius(A=(17773.6,'cm^3/(mol*s)'), n=2.11, Ea=(5.43,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;C_pri_rad] for rate rule [H2O2;C_rad/H2/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -5.08
S298 (cal/mol*K) = -2.81
G298 (kcal/mol) = -4.25 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [H2O2;C_pri_rad] for rate rule [H2O2;C_rad/H2/Ct]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
H2O2(13)+C3H3(4828)=HO2(12)+C3H4(2596) 1.777358e+04 2.110 5.430
|
| 532. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +4.2 | +5.3 | +6.0 |
|---|
Arrhenius(A=(71.501,'cm^3/(mol*s)'), n=3.312, Ea=(7.071,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Y_1centerbirad] for rate rule [C/H3/Ct;CH2_triplet]
Euclidian distance = 2.23606797749979
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -18.48
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -18.91 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [C/H3/OneDe;Y_1centerbirad] for rate rule [C/H3/Ct;CH2_triplet]
! Euclidian distance = 2.23606797749979
! Multiplied by reaction path degeneracy 3.0
! family: H_Abstraction
CH2(T)(19)+C3H4(2596)=CH3(20)+C3H3(4828) 7.150102e+01 3.312 7.071
|
| 533. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.4 | +3.4 | +4.7 | +5.4 |
|---|
Arrhenius(A=(18.3616,'cm^3/(mol*s)'), n=3.375, Ea=(9.06,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -3.59
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -3.51 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/Ct]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
CH2O(21)+C3H3(4828)=HCO(16)+C3H4(2596) 1.836164e+01 3.375 9.060
|
| 535. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.1 | +2.7 | +4.3 | +5.3 |
|---|
Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(11.5,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1244 used for C/H3/Ct;Cd_Cdd_rad/H
Exact match found for rate rule [C/H3/Ct;Cd_Cdd_rad/H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -14.17
S298 (cal/mol*K) = 0.46
G298 (kcal/mol) = -14.31 |
|
|
! Template reaction: H_Abstraction
! From training reaction 1244 used for C/H3/Ct;Cd_Cdd_rad/H
! Exact match found for rate rule [C/H3/Ct;Cd_Cdd_rad/H]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 3.0
! family: H_Abstraction
HCCO(22)+C3H4(2596)=CH2CO(29)+C3H3(4828) 1.530000e-02 4.340 11.500
|
| 536. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.2 | +6.0 | +6.6 |
|---|
Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(0.6,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1230 C3H4 + C2H3 <=> C2H4 + C3H3-2 in H_Abstraction/training
This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Ct]
family: H_Abstraction""") |
|
H298 (kcal/mol) = -18.76
S298 (cal/mol*K) = -1.89
G298 (kcal/mol) = -18.20 |
|
|
! Template reaction: H_Abstraction
! Matched reaction 1230 C3H4 + C2H3 <=> C2H4 + C3H3-2 in H_Abstraction/training
! This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Ct]
! family: H_Abstraction
C2H3(30)+C3H4(2596)=C2H4(31)+C3H3(4828) 2.076000e-02 4.340 0.600
|
| 537. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.6 | +2.2 | +4.1 | +5.2 |
|---|
Arrhenius(A=(0.04464,'cm^3/(mol*s)'), n=4.34, Ea=(15.9,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 875 C3H3-2 + C2H6 <=> C3H4 + C2H5 in H_Abstraction/training
This reaction matched rate rule [C/H3/Cs\H3;C_rad/H2/Ct]
family: H_Abstraction""") |
|
H298 (kcal/mol) = 9.05
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = 8.22 |
|
|
! Template reaction: H_Abstraction
! Matched reaction 875 C3H3-2 + C2H6 <=> C3H4 + C2H5 in H_Abstraction/training
! This reaction matched rate rule [C/H3/Cs\H3;C_rad/H2/Ct]
! family: H_Abstraction
C2H6(32)+C3H3(4828)=C2H5(33)+C3H4(2596) 4.464000e-02 4.340 15.900
|
| 538. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.3 | +2.5 | +4.1 | +5.1 |
|---|
Arrhenius(A=(0.00928346,'cm^3/(mol*s)'), n=4.34, Ea=(11.333,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Ct;C_pri_rad] for rate rule [C/H3/Ct;C_rad/H2/CO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -4.10
S298 (cal/mol*K) = 2.77
G298 (kcal/mol) = -4.93 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [C/H3/Ct;C_pri_rad] for rate rule [C/H3/Ct;C_rad/H2/CO]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: H_Abstraction
CH2CHO(36)+C3H4(2596)=CH3CHO(37)+C3H3(4828) 9.283464e-03 4.340 11.333
|
| 539. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.0 | +4.5 | +4.8 |
|---|
Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0, Ea=(7.21,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO/H/Cs;C_pri_rad] for rate rule [CO/H/Cs;C_rad/H2/Ct]
Euclidian distance = 1.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -0.89
G298 (kcal/mol) = -2.33 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [CO/H/Cs;C_pri_rad] for rate rule [CO/H/Cs;C_rad/H2/Ct]
! Euclidian distance = 1.0
! family: H_Abstraction
CH3CHO(37)+C3H3(4828)=CH3CO(35)+C3H4(2596) 3.800000e+11 0.000 7.210
|
| 541. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.3 | +2.5 | +4.1 | +5.1 |
|---|
Arrhenius(A=(0.00928346,'cm^3/(mol*s)'), n=4.34, Ea=(11.333,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Ct;C_pri_rad] for rate rule [C/H3/Ct;C_rad/H2/O]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -9.00
S298 (cal/mol*K) = -0.56
G298 (kcal/mol) = -8.83 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [C/H3/Ct;C_pri_rad] for rate rule [C/H3/Ct;C_rad/H2/O]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: H_Abstraction
CH2O2(67)+C3H4(2596)=CH3OO(201)+C3H3(4828) 9.283464e-03 4.340 11.333
|
| 542. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.7 | +5.5 | +6.0 |
|---|
Arrhenius(A=(1385.69,'cm^3/(mol*s)'), n=2.845, Ea=(4.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/OneDe;O_rad/NonDeC] + [C/H3/Ct;O_sec_rad] for rate rule [C/H3/Ct;O_rad/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -13.21
S298 (cal/mol*K) = 4.40
G298 (kcal/mol) = -14.52 |
|
|
! Template reaction: H_Abstraction
! Estimated using average of templates [C/H3/OneDe;O_rad/NonDeC] + [C/H3/Ct;O_sec_rad] for rate rule [C/H3/Ct;O_rad/NonDeC]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: H_Abstraction
CH3O(28)+C3H4(2596)=CH3OH(27)+C3H3(4828) 1.385695e+03 2.845 4.686
|
| 543. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.3 | +2.5 | +4.1 | +5.1 |
|---|
Arrhenius(A=(0.00928346,'cm^3/(mol*s)'), n=4.34, Ea=(11.333,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Ct;C_pri_rad] for rate rule [C/H3/Ct;C_rad/H2/O]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -4.74
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = -4.92 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [C/H3/Ct;C_pri_rad] for rate rule [C/H3/Ct;C_rad/H2/O]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: H_Abstraction
CH2OH(34)+C3H4(2596)=CH3OH(27)+C3H3(4828) 9.283464e-03 4.340 11.333
|
| 544. |
+ .png) |
⇔ |
.png) |
1,2_Insertion_carbene |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.6 | +6.7 | +6.9 |
|---|
Arrhenius(A=(6.63e+07,'cm^3/(mol*s)'), n=1.475, Ea=(-1.651,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 0 CH2 + C2H2 <=> CH3CCH in 1,2_Insertion_carbene/training
This reaction matched rate rule [carbene-HH;acetylene]
family: 1,2_Insertion_carbene""") |
|
H298 (kcal/mol) = -112.90
S298 (cal/mol*K) = -33.94
G298 (kcal/mol) = -102.78 |
|
|
! Template reaction: 1,2_Insertion_carbene
! Flux pairs: CH2(S)(26), C3H4(2596); C2H2(24), C3H4(2596);
! Matched reaction 0 CH2 + C2H2 <=> CH3CCH in 1,2_Insertion_carbene/training
! This reaction matched rate rule [carbene-HH;acetylene]
! family: 1,2_Insertion_carbene
CH2(S)(26)+C2H2(24)=C3H4(2596) 6.630000e+07 1.475 -1.651
|
| 545. |
+ .png) |
⇔ |
.png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R Total Standard Deviation in ln(k): 11.5401827615
Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R]
Euclidian distance = 0
family: R_Recombination""") |
|
H298 (kcal/mol) = -126.58
S298 (cal/mol*K) = -39.09
G298 (kcal/mol) = -114.93 |
|
|
! Template reaction: R_Recombination
! Flux pairs: C2H(23), C3H4(2596); CH3(20), C3H4(2596);
! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R Total
! Standard Deviation in ln(k): 11.5401827615
! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R]
! Euclidian distance = 0
! family: R_Recombination
CH3(20)+C2H(23)=C3H4(2596) 1.000000e+14 -0.000 0.000
|
| 547. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 184 used for O_pri_rad;Cds/H/NonDe_d_Rrad
Exact match found for rate rule [O_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 0
family: Disproportionation""") |
|
H298 (kcal/mol) = -86.43
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -85.01 |
|
|
! Template reaction: Disproportionation
! Flux pairs: OH(7), H2O(9); C3H5(195), C3H4(2596);
! From training reaction 184 used for O_pri_rad;Cds/H/NonDe_d_Rrad
! Exact match found for rate rule [O_pri_rad;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 0
! family: Disproportionation
OH(7)+C3H5(195)=H2O(9)+C3H4(2596) 2.000000e+13 0.000 0.000
|
| 548. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.9 | +7.1 | +7.3 |
|---|
Arrhenius(A=(5.2915e+08,'cm^3/(mol*s)'), n=1.345, Ea=(-0.805,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cds/H/NonDe_d_Rrad] + [O_rad/NonDeO;CH_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -54.60
S298 (cal/mol*K) = -4.72
G298 (kcal/mol) = -53.19 |
|
|
! Template reaction: Disproportionation
! Flux pairs: HO2(12), H2O2(13); C3H5(195), C3H4(2596);
! Estimated using average of templates [O_rad;Cds/H/NonDe_d_Rrad] + [O_rad/NonDeO;CH_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
HO2(12)+C3H5(195)=H2O2(13)+C3H4(2596) 5.291503e+08 1.345 -0.805
|
| 550. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(5.94631e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/Ct;O_COrad]
Euclidian distance = 1.4142135623730951
family: Disproportionation""") |
|
H298 (kcal/mol) = -90.36
S298 (cal/mol*K) = -10.84
G298 (kcal/mol) = -87.13 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C3H3(4828), C3H4(2596); HOCO(62), CO2(15);
! Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/Ct;O_COrad]
! Euclidian distance = 1.4142135623730951
! family: Disproportionation
HOCO(62)+C3H3(4828)=CO2(15)+C3H4(2596) 5.946310e+12 0.000 0.000
|
| 551. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.9 | +5.9 | +6.0 |
|---|
Arrhenius(A=(1.65995e+12,'cm^3/(mol*s)'), n=-0.047, Ea=(1.024,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;COpri_Orad]
Euclidian distance = 2.23606797749979
family: Disproportionation""") |
|
H298 (kcal/mol) = -103.83
S298 (cal/mol*K) = -10.99
G298 (kcal/mol) = -100.56 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;COpri_Orad]
! Euclidian distance = 2.23606797749979
! family: Disproportionation
CHO2(63)+C3H3(4828)=CO2(15)+C3H4(2596) 1.659953e+12 -0.047 1.024
|
| 552. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.1 | +7.2 | +7.4 |
|---|
Arrhenius(A=(9.21954e+10,'cm^3/(mol*s)'), n=0.75, Ea=(0.75,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.8284271247461903
family: Disproportionation""") |
|
H298 (kcal/mol) = -78.16
S298 (cal/mol*K) = -6.09
G298 (kcal/mol) = -76.35 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2(T)(19), CH3(20); C3H5(195), C3H4(2596);
! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 2.8284271247461903
! family: Disproportionation
CH2(T)(19)+C3H5(195)=CH3(20)+C3H4(2596) 9.219544e+10 0.750 0.750
|
| 553. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H/NonDe_d_Rrad] for rate rule [CO_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -56.09
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -53.93 |
|
|
! Template reaction: Disproportionation
! Flux pairs: HCO(16), C3H4(2596); C3H5(195), CH2O(21);
! Estimated using template [Y_rad;Cds/H/NonDe_d_Rrad] for rate rule [CO_pri_rad;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 3.0
! family: Disproportionation
HCO(16)+C3H5(195)=CH2O(21)+C3H4(2596) 1.000000e+11 0.000 0.000
|
| 554. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(5.94631e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/Ct;O_Csrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -62.48
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = -60.20 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/Ct;O_Csrad]
! Euclidian distance = 1.0
! family: Disproportionation
CH2OH(34)+C3H3(4828)=CH2O(21)+C3H4(2596) 5.946310e+12 0.000 0.000
|
| 555. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Orad]
Euclidian distance = 1.4142135623730951
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -70.96
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = -69.80 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Orad]
! Euclidian distance = 1.4142135623730951
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3O(28)+C3H3(4828)=CH2O(21)+C3H4(2596) 3.450974e+13 -0.233 -0.043
|
| 556. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H/NonDe_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -100.83
S298 (cal/mol*K) = -9.80
G298 (kcal/mol) = -97.91 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H(23), C3H4(2596); C3H5(195), C2H2(24);
! Estimated using template [Y_rad;Cds/H/NonDe_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
C2H(23)+C3H5(195)=C2H2(24)+C3H4(2596) 1.000000e+11 0.000 0.000
|
| 557. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -56.43
S298 (cal/mol*K) = -9.69
G298 (kcal/mol) = -53.54 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H3(30)+C3H3(4828)=C2H2(24)+C3H4(2596) 4.000000e+13 0.000 0.000
|
| 558. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.8 | +6.0 | +6.1 |
|---|
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/O;Cds/H/NonDe_d_Rrad]
Euclidian distance = 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -64.42
S298 (cal/mol*K) = -6.89
G298 (kcal/mol) = -62.36 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2OH(34), CH3OH(27); C3H5(195), C3H4(2596);
! Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/O;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 3.0
! family: Disproportionation
CH2OH(34)+C3H5(195)=CH3OH(27)+C3H4(2596) 2.449490e+12 0.000 2.500
|
| 559. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cds/H/NonDe_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -72.89
S298 (cal/mol*K) = -3.13
G298 (kcal/mol) = -71.96 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_rad;Cds/H/NonDe_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
CH3O(28)+C3H5(195)=CH3OH(27)+C3H4(2596) 2.000000e+13 0.000 0.000
|
| 560. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +5.7 | +5.7 |
|---|
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -73.85
S298 (cal/mol*K) = -7.06
G298 (kcal/mol) = -71.75 |
|
|
! Template reaction: Disproportionation
! Flux pairs: HCCO(22), C3H4(2596); C3H5(195), CH2CO(29);
! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
HCCO(22)+C3H5(195)=CH2CO(29)+C3H4(2596) 4.800000e+11 0.000 0.000
|
| 561. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_COrad]
Euclidian distance = 1.4142135623730951
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -49.32
S298 (cal/mol*K) = -7.74
G298 (kcal/mol) = -47.02 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_COrad]
! Euclidian distance = 1.4142135623730951
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3CO(35)+C3H3(4828)=CH2CO(29)+C3H4(2596) 3.450974e+13 -0.233 -0.043
|
| 562. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.1 | +4.6 | +4.8 |
|---|
Arrhenius(A=(2.85070e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/Ct;Cdpri_Orad]
Euclidian distance = 1.4142135623730951
family: Disproportionation""") |
|
H298 (kcal/mol) = -56.02
S298 (cal/mol*K) = -5.86
G298 (kcal/mol) = -54.28 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/Ct;Cdpri_Orad]
! Euclidian distance = 1.4142135623730951
! family: Disproportionation
CH2CHO(36)+C3H3(4828)=CH2CO(29)+C3H4(2596) 2.850705e+11 0.000 6.000
|
| 563. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +5.7 | +5.7 |
|---|
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -78.44
S298 (cal/mol*K) = -9.41
G298 (kcal/mol) = -75.64 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H3(30), C3H4(2596); C3H5(195), C2H4(31);
! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
C2H3(30)+C3H5(195)=C2H4(31)+C3H4(2596) 4.800000e+11 0.000 0.000
|
| 564. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -56.37
S298 (cal/mol*K) = -8.51
G298 (kcal/mol) = -53.84 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
C2H5(33)+C3H3(4828)=C2H4(31)+C3H4(2596) 3.450974e+13 -0.233 -0.043
|
| 565. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.8 | +6.0 | +6.1 |
|---|
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H/NonDe_d_Rrad]
Euclidian distance = 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -68.73
S298 (cal/mol*K) = -10.29
G298 (kcal/mol) = -65.66 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H5(33), C2H6(32); C3H5(195), C3H4(2596);
! Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 3.0
! family: Disproportionation
C2H5(33)+C3H5(195)=C2H6(32)+C3H4(2596) 2.449490e+12 0.000 2.500
|
| 566. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.8 | +6.0 | +6.1 |
|---|
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/CO;Cds/H/NonDe_d_Rrad]
Euclidian distance = 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -63.78
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -62.37 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2CHO(36), C3H4(2596); C3H5(195), CH3CHO(37);
! Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/CO;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 3.0
! family: Disproportionation
CH2CHO(36)+C3H5(195)=CH3CHO(37)+C3H4(2596) 2.449490e+12 0.000 2.500
|
| 567. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H/NonDe_d_Rrad] for rate rule [CO_rad/NonDe;Cds/H/NonDe_d_Rrad]
Euclidian distance = 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -57.09
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -55.11 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cds/H/NonDe_d_Rrad] for rate rule [CO_rad/NonDe;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 3.0
! family: Disproportionation
CH3CO(35)+C3H5(195)=CH3CHO(37)+C3H4(2596) 1.000000e+11 0.000 0.000
|
| 569. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.8 | +6.0 | +6.1 |
|---|
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/O;Cds/H/NonDe_d_Rrad]
Euclidian distance = 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -68.68
S298 (cal/mol*K) = -8.09
G298 (kcal/mol) = -66.27 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2O2(67), CH3OO(201); C3H5(195), C3H4(2596);
! Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/O;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 3.0
! family: Disproportionation
CH2O2(67)+C3H5(195)=CH3OO(201)+C3H4(2596) 2.449490e+12 0.000 2.500
|
| 570. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.8 | +6.0 | +6.1 |
|---|
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -59.68
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -57.44 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C3H3(4828), C3H4(2596); C3H5(195), C3H4(2596);
! Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 3.0
! family: Disproportionation
C3H3(4828)+C3H5(195)=C3H4(2596)+C3H4(2596) 2.449490e+12 0.000 2.500
|
| 571. |
+ .png) |
⇔ |
.png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +7.0 | +7.6 | +7.9 |
|---|
Arrhenius(A=(6.92e+08,'cm^3/(mol*s)'), n=1.64, Ea=(3.4,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2701 H + C3H4-4 <=> C3H5-5 in R_Addition_MultipleBond/training
This reaction matched rate rule [Ct-Cs_Ct-H;HJ]
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -32.34
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = -25.92 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: H(5), C3H5(195); C3H4(2596), C3H5(195);
! Matched reaction 2701 H + C3H4-4 <=> C3H5-5 in R_Addition_MultipleBond/training
! This reaction matched rate rule [Ct-Cs_Ct-H;HJ]
! family: R_Addition_MultipleBond
H(5)+C3H4(2596)=C3H5(195) 6.920000e+08 1.640 3.400
DUPLICATE
|
| 572. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.1 | +5.6 | +5.8 |
|---|
Arrhenius(A=(1.26367e+11,'cm^3/(mol*s)'), n=0.375, Ea=(5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H/NonDe_d_Rrad] + [O_atom_triplet;CH_d_Rrad] for rate rule [O_atom_triplet;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -70.47
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -70.35 |
|
|
! Template reaction: Disproportionation
! Flux pairs: O(6), OH(7); C3H5(195), C3H4(2596);
! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H/NonDe_d_Rrad] + [O_atom_triplet;CH_d_Rrad] for rate rule
! [O_atom_triplet;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
O(6)+C3H5(195)=OH(7)+C3H4(2596) 1.263674e+11 0.375 5.000
|
| 573. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.1 | +4.6 | +4.8 |
|---|
Arrhenius(A=(2.85070e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/Ct;Cdpri_Orad]
Euclidian distance = 1.4142135623730951
family: Disproportionation""") |
|
H298 (kcal/mol) = -36.50
S298 (cal/mol*K) = -5.59
G298 (kcal/mol) = -34.84 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/Ct;Cdpri_Orad]
! Euclidian distance = 1.4142135623730951
! family: Disproportionation
C2H2O(48)+C3H3(4828)=HCCO(22)+C3H4(2596) 2.850705e+11 0.000 6.000
|
| 574. |
![[C]=CC(7757), MW = 40.06 [C]=CC(7757)](species1/[C]=CC(7757).png) |
⇔ |
.png) |
Singlet_Carbene_Intra_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.8 | +10.5 | +11.1 | +11.3 |
|---|
Arrhenius(A=(7.99854e+12,'s^-1'), n=-0.202, Ea=(8.145,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdHC]
Euclidian distance = 1.7320508075688772
family: Singlet_Carbene_Intra_Disproportionation""") |
|
H298 (kcal/mol) = -46.26
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -45.05 |
|
|
! Template reaction: Singlet_Carbene_Intra_Disproportionation
! Flux pairs: C3H4(7757), C3H4(2596);
! Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdHC]
! Euclidian distance = 1.7320508075688772
! family: Singlet_Carbene_Intra_Disproportionation
C3H4(7757)=C3H4(2596) 7.998540e+12 -0.202 8.145
|
| 575. |
+ .png) |
⇔ |
![[C]=CC(7757), MW = 40.06 [C]=CC(7757)](species1/[C]=CC(7757).png) |
1,2_Insertion_carbene |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +6.8 | +6.7 | +6.6 |
|---|
Arrhenius(A=(3.97e+13,'cm^3/(mol*s)'), n=-0.324, Ea=(-0.935,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 4 used for carbene-HH;Cd_pri
Exact match found for rate rule [carbene-HH;Cd_pri]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene""") |
|
H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -35.23
G298 (kcal/mol) = -99.91 |
|
|
! Template reaction: 1,2_Insertion_carbene
! Flux pairs: CH2(S)(26), C3H4(7757); H2CC(25), C3H4(7757);
! From training reaction 4 used for carbene-HH;Cd_pri
! Exact match found for rate rule [carbene-HH;Cd_pri]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: 1,2_Insertion_carbene
CH2(S)(26)+H2CC(25)=C3H4(7757) 3.970000e+13 -0.324 -0.935
|
| 577. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +5.9 | +6.4 | +6.7 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(8,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 4280 used for Cd_Cdd/H2;O_atom_triplet
Exact match found for rate rule [Cd_Cdd/H2;O_atom_triplet]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -11.58
S298 (cal/mol*K) = 6.75
G298 (kcal/mol) = -13.59 |
|
|
! Template reaction: H_Abstraction
! From training reaction 4280 used for Cd_Cdd/H2;O_atom_triplet
! Exact match found for rate rule [Cd_Cdd/H2;O_atom_triplet]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: H_Abstraction
O(6)+C3H4(5216)=OH(7)+C3H3(4828) 4.000000e+13 0.000 8.000
|
| 581. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +4.6 | +4.6 | +4.7 |
|---|
Arrhenius(A=(3.52851e+07,'cm^3/(mol*s)'), n=0.897, Ea=(-1.454,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -4.30
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = -3.56 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
H2O2(13)+C3H3(4828)=HO2(12)+C3H4(5216) 3.528507e+07 0.897 -1.454
|
| 582. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +5.9 | +6.4 | +6.7 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;Y_1centerbirad] for rate rule [Cd_Cdd/H2;CH2_triplet]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -19.27
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -19.59 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [Cd_Cdd/H2;Y_1centerbirad] for rate rule [Cd_Cdd/H2;CH2_triplet]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 4.0
! family: H_Abstraction
CH2(T)(19)+C3H4(5216)=CH3(20)+C3H3(4828) 4.000000e+13 0.000 8.000
|
| 583. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.0 | +3.4 | +4.7 | +5.5 |
|---|
Arrhenius(A=(186.489,'cm^3/(mol*s)'), n=3.18, Ea=(11.165,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -2.80
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = -2.82 |
|
|
! Template reaction: H_Abstraction
! Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
CH2O(21)+C3H3(4828)=HCO(16)+C3H4(5216) 1.864894e+02 3.180 11.165
|
| 585. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.4 | +3.5 | +5.1 | +6.1 |
|---|
Arrhenius(A=(0.1232,'cm^3/(mol*s)'), n=4.34, Ea=(11.9,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 3044 used for Cd_Cdd/H2;Cd_Cdd_rad/H
Exact match found for rate rule [Cd_Cdd/H2;Cd_Cdd_rad/H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -14.96
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -14.99 |
|
|
! Template reaction: H_Abstraction
! From training reaction 3044 used for Cd_Cdd/H2;Cd_Cdd_rad/H
! Exact match found for rate rule [Cd_Cdd/H2;Cd_Cdd_rad/H]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: H_Abstraction
HCCO(22)+C3H4(5216)=CH2CO(29)+C3H3(4828) 1.232000e-01 4.340 11.900
|
| 586. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.0 | +1.2 | +3.6 | +4.9 |
|---|
Arrhenius(A=(0.1052,'cm^3/(mol*s)'), n=4.34, Ea=(22.2,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1585 C3H3 + C2H4 <=> C3H4-1 + C2H3 in H_Abstraction/training
This reaction matched rate rule [Cd/H2/NonDeC;Cd_Cdd_rad/H]
family: H_Abstraction""") |
|
H298 (kcal/mol) = 19.55
S298 (cal/mol*K) = 2.24
G298 (kcal/mol) = 18.88 |
|
|
! Template reaction: H_Abstraction
! Matched reaction 1585 C3H3 + C2H4 <=> C3H4-1 + C2H3 in H_Abstraction/training
! This reaction matched rate rule [Cd/H2/NonDeC;Cd_Cdd_rad/H]
! family: H_Abstraction
C2H4(31)+C3H3(4828)=C2H3(30)+C3H4(5216) 1.052000e-01 4.340 22.200
|
| 587. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.7 | +2.3 | +4.3 | +5.5 |
|---|
Arrhenius(A=(0.099,'cm^3/(mol*s)'), n=4.34, Ea=(17,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 888 C3H3 + C2H6 <=> C3H4-1 + C2H5 in H_Abstraction/training
This reaction matched rate rule [C/H3/Cs\H3;Cd_Cdd_rad/H]
family: H_Abstraction""") |
|
H298 (kcal/mol) = 9.83
S298 (cal/mol*K) = 3.11
G298 (kcal/mol) = 8.91 |
|
|
! Template reaction: H_Abstraction
! Matched reaction 888 C3H3 + C2H6 <=> C3H4-1 + C2H5 in H_Abstraction/training
! This reaction matched rate rule [C/H3/Cs\H3;Cd_Cdd_rad/H]
! family: H_Abstraction
C2H6(32)+C3H3(4828)=C2H5(33)+C3H4(5216) 9.900000e-02 4.340 17.000
|
| 588. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.4 | +3.4 | +4.9 | +5.9 |
|---|
Arrhenius(A=(0.0608166,'cm^3/(mol*s)'), n=4.34, Ea=(11.183,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;C_pri_rad] for rate rule [Cd_Cdd/H2;C_rad/H2/CO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -4.89
S298 (cal/mol*K) = 2.42
G298 (kcal/mol) = -5.61 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [Cd_Cdd/H2;C_pri_rad] for rate rule [Cd_Cdd/H2;C_rad/H2/CO]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 4.0
! family: H_Abstraction
CH2CHO(36)+C3H4(5216)=CH3CHO(37)+C3H3(4828) 6.081665e-02 4.340 11.183
|
| 589. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +4.1 | +4.4 | +4.5 |
|---|
Arrhenius(A=(8.13e+10,'cm^3/(mol*s)'), n=0, Ea=(3.68,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO/H/Cs;Cd_rad] for rate rule [CO/H/Cs;Cd_Cdd_rad/H]
Euclidian distance = 3.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -1.81
S298 (cal/mol*K) = -0.54
G298 (kcal/mol) = -1.65 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [CO/H/Cs;Cd_rad] for rate rule [CO/H/Cs;Cd_Cdd_rad/H]
! Euclidian distance = 3.0
! family: H_Abstraction
CH3CHO(37)+C3H3(4828)=CH3CO(35)+C3H4(5216) 8.130000e+10 0.000 3.680
|
| 591. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.4 | +3.4 | +4.9 | +5.9 |
|---|
Arrhenius(A=(0.0608166,'cm^3/(mol*s)'), n=4.34, Ea=(11.183,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;C_pri_rad] for rate rule [Cd_Cdd/H2;C_rad/H2/O]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -9.79
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -9.52 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [Cd_Cdd/H2;C_pri_rad] for rate rule [Cd_Cdd/H2;C_rad/H2/O]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 4.0
! family: H_Abstraction
CH2O2(67)+C3H4(5216)=CH3OO(201)+C3H3(4828) 6.081665e-02 4.340 11.183
|
| 592. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -7.1 | -0.4 | +2.2 | +3.6 |
|---|
Arrhenius(A=(0.0084,'cm^3/(mol*s)'), n=4.36, Ea=(24.679,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;O_sec_rad] for rate rule [Cd_Cdd/H2;O_rad/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -14.00
S298 (cal/mol*K) = 4.05
G298 (kcal/mol) = -15.20 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [Cd_Cdd/H2;O_sec_rad] for rate rule [Cd_Cdd/H2;O_rad/NonDeC]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 4.0
! family: H_Abstraction
CH3O(28)+C3H4(5216)=CH3OH(27)+C3H3(4828) 8.400000e-03 4.360 24.679
|
| 593. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.4 | +3.4 | +4.9 | +5.9 |
|---|
Arrhenius(A=(0.0608166,'cm^3/(mol*s)'), n=4.34, Ea=(11.183,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;C_pri_rad] for rate rule [Cd_Cdd/H2;C_rad/H2/O]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -5.52
S298 (cal/mol*K) = 0.28
G298 (kcal/mol) = -5.61 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [Cd_Cdd/H2;C_pri_rad] for rate rule [Cd_Cdd/H2;C_rad/H2/O]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 4.0
! family: H_Abstraction
CH2OH(34)+C3H4(5216)=CH3OH(27)+C3H3(4828) 6.081665e-02 4.340 11.183
|
| 596. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -89.57
S298 (cal/mol*K) = -10.49
G298 (kcal/mol) = -86.45 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C3H3(4828), C3H4(5216); HOCO(62), CO2(15);
! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
HOCO(62)+C3H3(4828)=CO2(15)+C3H4(5216) 3.010000e+13 0.000 0.000
|
| 597. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.1 | +6.2 | +6.2 |
|---|
Arrhenius(A=(6.45964e+12,'cm^3/(mol*s)'), n=-0.14, Ea=(1.2,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -103.04
S298 (cal/mol*K) = -10.64
G298 (kcal/mol) = -99.87 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CHO2(63)+C3H3(4828)=CO2(15)+C3H4(5216) 6.459636e+12 -0.140 1.200
|
| 598. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad
Exact match found for rate rule [Cd_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation""") |
|
H298 (kcal/mol) = -61.70
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -59.52 |
|
|
! Template reaction: Disproportionation
! From training reaction 63 used for Cd_pri_rad;O_Csrad
! Exact match found for rate rule [Cd_pri_rad;O_Csrad]
! Euclidian distance = 0
! family: Disproportionation
CH2OH(34)+C3H3(4828)=CH2O(21)+C3H4(5216) 3.010000e+13 0.000 0.000
|
| 599. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -70.17
S298 (cal/mol*K) = -3.55
G298 (kcal/mol) = -69.11 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3O(28)+C3H3(4828)=CH2O(21)+C3H4(5216) 4.560000e+14 -0.700 0.000
|
| 600. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -55.64
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -52.86 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H3(30)+C3H3(4828)=C2H2(24)+C3H4(5216) 9.600000e+11 0.000 0.000
|
| 601. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -48.53
S298 (cal/mol*K) = -7.39
G298 (kcal/mol) = -46.33 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3CO(35)+C3H3(4828)=CH2CO(29)+C3H4(5216) 4.560000e+14 -0.700 0.000
|
| 602. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.1 | +5.5 | +5.7 |
|---|
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -55.23
S298 (cal/mol*K) = -5.51
G298 (kcal/mol) = -53.59 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
CH2CHO(36)+C3H3(4828)=CH2CO(29)+C3H4(5216) 2.410000e+12 0.000 6.000
|
| 603. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad
Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -55.58
S298 (cal/mol*K) = -8.16
G298 (kcal/mol) = -53.15 |
|
|
! Template reaction: Disproportionation
! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad
! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
C2H5(33)+C3H3(4828)=C2H4(31)+C3H4(5216) 4.560000e+14 -0.700 0.000
|
| 604. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +5.7 | +5.7 |
|---|
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -58.89
S298 (cal/mol*K) = -7.18
G298 (kcal/mol) = -56.76 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
C3H3(4828)+C3H5(195)=C3H4(5216)+C3H4(2596) 4.800000e+11 0.000 0.000
|
| 605. |
+ .png) |
⇔ |
![[CH2]C(DC)O[O](11197), MW = 72.06 [CH2]C(DC)O[O](11197)](species1/[CH2]C(DC)O[O](11197).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.8 | +4.4 | +5.5 | +6.2 |
|---|
Arrhenius(A=(83220,'cm^3/(mol*s)'), n=2.487, Ea=(8.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ca_Cds-HH;OJ] for rate rule [Ca_Cds-HH;O2b]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from -7.6 to 37.0 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 7.77
S298 (cal/mol*K) = -33.68
G298 (kcal/mol) = 17.80 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: O2(4), S(11197); C3H4(5216), S(11197);
! Estimated using template [Ca_Cds-HH;OJ] for rate rule [Ca_Cds-HH;O2b]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: R_Addition_MultipleBond
! Ea raised from -7.6 to 37.0 kJ/mol to match endothermicity of reaction.
O2(4)+C3H4(5216)=S(11197) 8.322000e+04 2.487 8.841
|
| 606. |
![[CH2]C(DC)O[O](11197), MW = 72.06 [CH2]C(DC)O[O](11197)](species1/[CH2]C(DC)O[O](11197).png) |
⇔ |
+ .png) |
1,4_Linear_birad_scission |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +9.7 | +10.7 | +11.2 |
|---|
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(13.7,'kcal/mol'), T0=(1,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission
Ea raised from 0.0 to 57.3 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 14.77
S298 (cal/mol*K) = 33.68
G298 (kcal/mol) = 4.74 |
|
|
! Template reaction: 1,4_Linear_birad_scission
! Flux pairs: S(11197), O2(S)(997); S(11197), C3H4(5216);
! Exact match found for rate rule [RJJ]
! Euclidian distance = 0
! family: 1,4_Linear_birad_scission
! Ea raised from 0.0 to 57.3 kJ/mol to match endothermicity of reaction.
S(11197)=O2(S)(997)+C3H4(5216) 5.000000e+12 0.000 13.700
|
| 607. |
+ .png) |
⇔ |
![[CH2]C(=C=O)O[O](10653), MW = 86.05 [CH2]C(=C=O)O[O](10653)](species1/[CH2]C(=C=O)O[O](10653).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +4.2 | +5.4 | +6.0 |
|---|
Arrhenius(A=(83220,'cm^3/(mol*s)'), n=2.487, Ea=(9.889,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ca_Cds-HH;OJ] for rate rule [Ca-Cdd_Cds-HH;O2b]
Euclidian distance = 1.4142135623730951
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from -7.6 to 41.4 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 9.46
S298 (cal/mol*K) = -28.77
G298 (kcal/mol) = 18.04 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: O2(4), S(10653); S(10482), S(10653);
! Estimated using template [Ca_Cds-HH;OJ] for rate rule [Ca-Cdd_Cds-HH;O2b]
! Euclidian distance = 1.4142135623730951
! Multiplied by reaction path degeneracy 2.0
! family: R_Addition_MultipleBond
! Ea raised from -7.6 to 41.4 kJ/mol to match endothermicity of reaction.
O2(4)+S(10482)=S(10653) 8.322000e+04 2.487 9.889
|
| 608. |
![[CH2]C(=C=O)O[O](10653), MW = 86.05 [CH2]C(=C=O)O[O](10653)](species1/[CH2]C(=C=O)O[O](10653).png) |
⇔ |
+ .png) |
1,4_Linear_birad_scission |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +9.9 | +10.9 | +11.3 |
|---|
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(12.652,'kcal/mol'), T0=(1,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission
Ea raised from 0.0 to 52.9 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 13.08
S298 (cal/mol*K) = 28.77
G298 (kcal/mol) = 4.50 |
|
|
! Template reaction: 1,4_Linear_birad_scission
! Flux pairs: S(10653), O2(S)(997); S(10653), S(10482);
! Exact match found for rate rule [RJJ]
! Euclidian distance = 0
! family: 1,4_Linear_birad_scission
! Ea raised from 0.0 to 52.9 kJ/mol to match endothermicity of reaction.
S(10653)=O2(S)(997)+S(10482) 5.000000e+12 0.000 12.652
|
| 609. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.8 | +7.0 | +7.1 |
|---|
Arrhenius(A=(9.45223e+09,'cm^3/(mol*s)'), n=0.932, Ea=(-0.112,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [C_triplet;O_COrad]
Euclidian distance = 1.4142135623730951
family: Disproportionation""") |
|
H298 (kcal/mol) = -79.47
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = -79.13 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C(T)(17), CH(18); HOCO(62), CO2(15);
! Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [C_triplet;O_COrad]
! Euclidian distance = 1.4142135623730951
! family: Disproportionation
C(T)(17)+HOCO(62)=CO2(15)+CH(18) 9.452229e+09 0.932 -0.112
|
| 610. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.1 | +6.2 | +6.3 |
|---|
Arrhenius(A=(2.52428e+12,'cm^3/(mol*s)'), n=0, Ea=(1.333,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;COpri_Rrad] for rate rule [C_triplet;COpri_Orad]
Euclidian distance = 1.4142135623730951
family: Disproportionation""") |
|
H298 (kcal/mol) = -92.94
S298 (cal/mol*K) = -1.29
G298 (kcal/mol) = -92.56 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad_birad_trirad_quadrad;COpri_Rrad] for rate rule [C_triplet;COpri_Orad]
! Euclidian distance = 1.4142135623730951
! family: Disproportionation
C(T)(17)+CHO2(63)=CO2(15)+CH(18) 2.524285e+12 0.000 1.333
|
| 611. |
+ .png) |
⇔ |
![CD[C]C1OO1(5748), MW = 71.05 CD[C]C1OO1(5748)](species1/CD[C]C1OO1(5748).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +7.4 | +7.8 | +8.1 |
|---|
Arrhenius(A=(1.255e+11,'cm^3/(mol*s)'), n=1.005, Ea=(3.143,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 138 used for Ct-H_Ct-Cs;HJ
Exact match found for rate rule [Ct-H_Ct-Cs;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -40.04
S298 (cal/mol*K) = -23.57
G298 (kcal/mol) = -33.02 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: S(5756), S(5748); H(5), S(5748);
! From training reaction 138 used for Ct-H_Ct-Cs;HJ
! Exact match found for rate rule [Ct-H_Ct-Cs;HJ]
! Euclidian distance = 0
! family: R_Addition_MultipleBond
H(5)+S(5756)=S(5748) 1.255000e+11 1.005 3.143
|
| 612. |
+ ![CD[C]C1OO1(5748), MW = 71.05 CD[C]C1OO1(5748)](species1/CD[C]C1OO1(5748).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(1.04e+16,'cm^3/(mol*s)'), n=-1.26, Ea=(3.31,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1 used for O2b;Cds/H2_d_Crad
Exact match found for rate rule [O2b;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -9.33
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = -9.85 |
|
|
! Template reaction: Disproportionation
! Flux pairs: S(5748), S(5756); O2(4), HO2(12);
! From training reaction 1 used for O2b;Cds/H2_d_Crad
! Exact match found for rate rule [O2b;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
O2(4)+S(5748)=HO2(12)+S(5756) 1.040000e+16 -1.260 3.310
|
| 613. |
+ ![CD[C]C1OO1(5748), MW = 71.05 CD[C]C1OO1(5748)](species1/CD[C]C1OO1(5748).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 171 used for H_rad;Cds/H2_d_Crad
Exact match found for rate rule [H_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -64.17
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -64.16 |
|
|
! Template reaction: Disproportionation
! From training reaction 171 used for H_rad;Cds/H2_d_Crad
! Exact match found for rate rule [H_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
H(5)+S(5748)=H2(8)+S(5756) 4.000000e+13 0.000 0.000
|
| 614. |
+ ![CD[C]C1OO1(5748), MW = 71.05 CD[C]C1OO1(5748)](species1/CD[C]C1OO1(5748).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +7.0 | +7.3 | +7.5 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4.78,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -78.72
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = -77.91 |
|
|
! Template reaction: Disproportionation
! From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
OH(7)+S(5748)=H2O(9)+S(5756) 1.000000e+14 0.000 4.780
|
| 615. |
+ ![CD[C]C1OO1(5748), MW = 71.05 CD[C]C1OO1(5748)](species1/CD[C]C1OO1(5748).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -93.12
S298 (cal/mol*K) = -7.76
G298 (kcal/mol) = -90.81 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H(23)+S(5748)=C2H2(24)+S(5756) 2.000000e+13 0.000 0.000
|
| 616. |
+ ![CD[C]C1OO1(5748), MW = 71.05 CD[C]C1OO1(5748)](species1/CD[C]C1OO1(5748).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -70.74
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -68.54 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H3(30)+S(5748)=C2H4(31)+S(5756) 9.600000e+11 0.000 0.000
|
| 617. |
+ ![CD[C]C1OO1(5748), MW = 71.05 CD[C]C1OO1(5748)](species1/CD[C]C1OO1(5748).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl-H_or_Val7-3;Cds/H2_d_Crad] for rate rule [C_methyl;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -65.04
S298 (cal/mol*K) = -5.81
G298 (kcal/mol) = -63.31 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_methyl-H_or_Val7-3;Cds/H2_d_Crad] for rate rule [C_methyl;Cds/H2_d_Crad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH3(20)+S(5748)=CH4(3)+S(5756) 4.000000e+13 0.000 0.000
|
| 618. |
![C#CC([O])[O](18834), MW = 70.05 C#CC([O])[O](18834)](species1/C%23CC([O])[O](18834).png) |
⇔ |
.png) |
Birad_recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +10.5 | +10.9 | +11.0 | +11.1 |
|---|
Arrhenius(A=(1.61967e+11,'s^-1'), n=0.025, Ea=(1.879,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;O_rad;Opri_rad]
Euclidian distance = 2.449489742783178
family: Birad_recombination""") |
|
H298 (kcal/mol) = -6.80
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -3.54 |
|
|
! Template reaction: Birad_recombination
! Flux pairs: S(18834), S(5756);
! Estimated using template [Rn;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;O_rad;Opri_rad]
! Euclidian distance = 2.449489742783178
! family: Birad_recombination
S(18834)=S(5756) 1.619669e+11 0.025 1.879
|
| 619. |
+ .png) |
⇔ |
![C#CC([O])[O](18834), MW = 70.05 C#CC([O])[O](18834)](species1/C%23CC([O])[O](18834).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.4 | +4.9 | +5.2 |
|---|
Arrhenius(A=(1.08165e+11,'cm^3/(mol*s)'), n=0.287, Ea=(6.958,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CtJ_Ct] + [CO_O;CJ] for rate rule [CO_O;CtJ_Ct]
Euclidian distance = 2.0
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -38.48
S298 (cal/mol*K) = -31.29
G298 (kcal/mol) = -29.15 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: CHO2(63), S(18834); C2H(23), S(18834);
! Estimated using average of templates [R_R;CtJ_Ct] + [CO_O;CJ] for rate rule [CO_O;CtJ_Ct]
! Euclidian distance = 2.0
! family: R_Addition_MultipleBond
CHO2(63)+C2H(23)=S(18834) 1.081654e+11 0.287 6.958
|
| 620. |
![C#CC([O])[O](18834), MW = 70.05 C#CC([O])[O](18834)](species1/C%23CC([O])[O](18834).png) |
⇔ |
O(18883).png) |
Intra_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +10.5 | +11.9 | +12.3 | +12.6 |
|---|
Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(5.464,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation""") |
|
H298 (kcal/mol) = -96.24
S298 (cal/mol*K) = -10.44
G298 (kcal/mol) = -93.13 |
|
|
! Template reaction: Intra_Disproportionation
! Flux pairs: S(18834), S(18883);
! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Intra_Disproportionation
S(18834)=S(18883) 3.898000e+11 0.486 5.464
|
| 621. |
+ .png) |
⇔ |
O(18883).png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.7 | +6.6 |
|---|
Arrhenius(A=(2.13947e+14,'cm^3/(mol*s)'), n=-0.514, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R Total Standard Deviation in ln(k): 2.10271953737
Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R]
Euclidian distance = 0
family: R_Recombination""") |
|
H298 (kcal/mol) = -121.25
S298 (cal/mol*K) = -41.57
G298 (kcal/mol) = -108.86 |
|
|
! Template reaction: R_Recombination
! Flux pairs: C2H(23), S(18883); HOCO(62), S(18883);
! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R Total Standard Deviation in
! ln(k): 2.10271953737
! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R]
! Euclidian distance = 0
! family: R_Recombination
HOCO(62)+C2H(23)=S(18883) 2.139470e+14 -0.514 0.000
|
| 622. |
+ .png) |
⇔ |
![[C]DCC(DO)O(610), MW = 70.05 [C]DCC(DO)O(610)](species1/[C]DCC(DO)O(610).png) |
1,3_Insertion_CO2 |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -26.8 | -9.6 | -3.8 | -0.8 |
|---|
Arrhenius(A=(2.04811e+07,'cm^3/(mol*s)'), n=1.868, Ea=(75.75,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: 1,3_Insertion_CO2""") |
|
H298 (kcal/mol) = 9.97
S298 (cal/mol*K) = -32.06
G298 (kcal/mol) = 19.53 |
|
|
! Template reaction: 1,3_Insertion_CO2
! Flux pairs: H2CC(25), S(610); CO2(15), S(610);
! Estimated using an average for rate rule [CO2_Cdd;R_H]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: 1,3_Insertion_CO2
CO2(15)+H2CC(25)=S(610) 2.048111e+07 1.868 75.750
|
| 623. |
![[C]DCC(DO)O(610), MW = 70.05 [C]DCC(DO)O(610)](species1/[C]DCC(DO)O(610).png) |
⇔ |
O(18883).png) |
Singlet_Carbene_Intra_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.8 | +10.5 | +11.1 | +11.3 |
|---|
Arrhenius(A=(7.99854e+12,'s^-1'), n=-0.202, Ea=(8.145,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdHC]
Euclidian distance = 1.7320508075688772
family: Singlet_Carbene_Intra_Disproportionation""") |
|
H298 (kcal/mol) = -43.49
S298 (cal/mol*K) = -1.76
G298 (kcal/mol) = -42.97 |
|
|
! Template reaction: Singlet_Carbene_Intra_Disproportionation
! Flux pairs: S(610), S(18883);
! Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdHC]
! Euclidian distance = 1.7320508075688772
! family: Singlet_Carbene_Intra_Disproportionation
S(610)=S(18883) 7.998540e+12 -0.202 8.145
|
| 624. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.1 | +5.5 | +5.7 |
|---|
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -35.71
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -34.15 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
C2H2O(48)+C3H3(4828)=HCCO(22)+C3H4(5216) 2.410000e+12 0.000 6.000
|
| 626. |
+ .png) |
⇔ |
.png) |
1,2_Insertion_carbene |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(2.8e+11,'cm^3/(mol*s)'), n=0.465, Ea=(-1.742,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 7 CH2 + CH2CCH2 <=> CH3CHCCH2 in 1,2_Insertion_carbene/training
This reaction matched rate rule [carbene-HH;Cd_pri]
family: 1,2_Insertion_carbene""") |
|
H298 (kcal/mol) = -109.09
S298 (cal/mol*K) = -34.82
G298 (kcal/mol) = -98.71 |
|
|
! Template reaction: 1,2_Insertion_carbene
! Flux pairs: CH2(S)(26), C4H6(5248); C3H4(5216), C4H6(5248);
! Matched reaction 7 CH2 + CH2CCH2 <=> CH3CHCCH2 in 1,2_Insertion_carbene/training
! This reaction matched rate rule [carbene-HH;Cd_pri]
! family: 1,2_Insertion_carbene
CH2(S)(26)+C3H4(5216)=C4H6(5248) 2.800000e+11 0.465 -1.742
|
| 627. |
+ .png) |
⇔ |
![[CH2]C(DCC)O[O](25695), MW = 86.09 [CH2]C(DCC)O[O](25695)](species1/[CH2]C(DCC)O[O](25695).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +5.2 | +6.1 | +6.7 |
|---|
Arrhenius(A=(6.52338e+06,'cm^3/(mol*s)'), n=2.025, Ea=(7.637,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ca_Cds-CsH;YJ] for rate rule [Ca_Cds-CsH;O2b]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 29.0 to 32.0 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 6.92
S298 (cal/mol*K) = -33.76
G298 (kcal/mol) = 16.98 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: O2(4), S(25695); C4H6(5248), S(25695);
! Estimated using template [Ca_Cds-CsH;YJ] for rate rule [Ca_Cds-CsH;O2b]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: R_Addition_MultipleBond
! Ea raised from 29.0 to 32.0 kJ/mol to match endothermicity of reaction.
O2(4)+C4H6(5248)=S(25695) 6.523382e+06 2.025 7.637
|
| 628. |
+ ![[CH2]C(DC)O[O](11197), MW = 72.06 [CH2]C(DC)O[O](11197)](species1/[CH2]C(DC)O[O](11197).png) |
⇔ |
![[CH2]C(DCC)O[O](25695), MW = 86.09 [CH2]C(DCC)O[O](25695)](species1/[CH2]C(DCC)O[O](25695).png) |
1,2_Insertion_carbene |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.1 | +7.0 | +6.9 |
|---|
Arrhenius(A=(7.94e+13,'cm^3/(mol*s)'), n=-0.324, Ea=(-0.935,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 4 used for carbene-HH;Cd_pri
Exact match found for rate rule [carbene-HH;Cd_pri]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: 1,2_Insertion_carbene""") |
|
H298 (kcal/mol) = -109.94
S298 (cal/mol*K) = -34.90
G298 (kcal/mol) = -99.54 |
|
|
! Template reaction: 1,2_Insertion_carbene
! Flux pairs: CH2(S)(26), S(25695); S(11197), S(25695);
! From training reaction 4 used for carbene-HH;Cd_pri
! Exact match found for rate rule [carbene-HH;Cd_pri]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: 1,2_Insertion_carbene
CH2(S)(26)+S(11197)=S(25695) 7.940000e+13 -0.324 -0.935
|
| 629. |
![[CH2]C(DCC)O[O](25695), MW = 86.09 [CH2]C(DCC)O[O](25695)](species1/[CH2]C(DCC)O[O](25695).png) |
⇔ |
+ .png) |
1,4_Linear_birad_scission |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +9.4 | +10.5 | +11.1 |
|---|
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(14.904,'kcal/mol'), T0=(1,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission
Ea raised from 0.0 to 62.4 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 15.62
S298 (cal/mol*K) = 33.76
G298 (kcal/mol) = 5.56 |
|
|
! Template reaction: 1,4_Linear_birad_scission
! Flux pairs: S(25695), O2(S)(997); S(25695), C4H6(5248);
! Exact match found for rate rule [RJJ]
! Euclidian distance = 0
! family: 1,4_Linear_birad_scission
! Ea raised from 0.0 to 62.4 kJ/mol to match endothermicity of reaction.
S(25695)=O2(S)(997)+C4H6(5248) 5.000000e+12 0.000 14.904
|
| 630. |
![[CH2]C=C[CH2](25584), MW = 54.09 [CH2]C=C[CH2](25584)](species1/[CH2]C=C[CH2](25584).png) |
⇔ |
.png) |
Intra_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +9.0 | +10.3 | +11.0 |
|---|
Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(15.153,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation""") |
|
H298 (kcal/mol) = -30.93
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -30.87 |
|
|
! Template reaction: Intra_Disproportionation
! Flux pairs: S(25584), C4H6(5248);
! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Intra_Disproportionation
S(25584)=C4H6(5248) 1.487400e+09 1.045 15.153
|
| 631. |
![[CH2]C=C[CH2](25584), MW = 54.09 [CH2]C=C[CH2](25584)](species1/[CH2]C=C[CH2](25584).png) |
⇔ |
.png) |
Birad_recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +10.5 | +10.9 | +11.0 | +11.0 |
|---|
Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(1.98,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R4;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R4_SDS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 1.0
family: Birad_recombination""") |
|
H298 (kcal/mol) = -32.00
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -29.83 |
|
|
! Template reaction: Birad_recombination
! Flux pairs: S(25584), S(26589);
! Estimated using template [R4;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R4_SDS;C_rad_out_2H;Cpri_rad_out_2H]
! Euclidian distance = 1.0
! family: Birad_recombination
S(25584)=S(26589) 1.620000e+12 -0.305 1.980
|
| 632. |
![[CH2]C=C[CH2](25584), MW = 54.09 [CH2]C=C[CH2](25584)](species1/[CH2]C=C[CH2](25584).png) |
→ |
.png) |
1,2-Birad_to_alkene |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5.01e+07,'s^-1'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 5 C4H6 => C4H6-2 in 1,2-Birad_to_alkene/training
This reaction matched rate rule [Y_12_01]
family: 1,2-Birad_to_alkene""") |
|
H298 (kcal/mol) = -42.96
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -41.74 |
|
|
! Template reaction: 1,2-Birad_to_alkene
! Flux pairs: S(25584), S(26591);
! Matched reaction 5 C4H6 => C4H6-2 in 1,2-Birad_to_alkene/training
! This reaction matched rate rule [Y_12_01]
! family: 1,2-Birad_to_alkene
S(25584)=>S(26591) 5.010000e+07 0.000 0.000
|
| 633. |
.png) |
⇔ |
.png) |
Intra_2+2_cycloaddition_Cd |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.9 | +5.5 | +7.6 | +8.7 |
|---|
Arrhenius(A=(4.99998e+11,'s^-1'), n=0.056, Ea=(29.257,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH2_1;CdH2_2]
Euclidian distance = 1.4142135623730951
family: Intra_2+2_cycloaddition_Cd""") |
|
H298 (kcal/mol) = 10.96
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = 11.91 |
|
|
! Template reaction: Intra_2+2_cycloaddition_Cd
! Flux pairs: S(26591), S(26589);
! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH2_1;CdH2_2]
! Euclidian distance = 1.4142135623730951
! family: Intra_2+2_cycloaddition_Cd
S(26591)=S(26589) 4.999980e+11 0.056 29.257
|
| 635. |
+ .png) |
⇔ |
.png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(3.15286e+13,'cm^3/(mol*s)'), n=-0.222, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H Total Standard Deviation in ln(k): 3.47533765731
Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination""") |
|
H298 (kcal/mol) = -86.65
S298 (cal/mol*K) = -28.47
G298 (kcal/mol) = -78.17 |
|
|
! Template reaction: R_Recombination
! Flux pairs: S(26595), S(26589); H(5), S(26589);
! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H Total Standard
! Deviation in ln(k): 3.47533765731
! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: R_Recombination
H(5)+S(26595)=S(26589) 3.152860e+13 -0.222 0.000
|
| 636. |
+ .png) |
⇔ |
+ .png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.4 | +8.4 | +8.4 | +8.4 |
|---|
Arrhenius(A=(2.4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;HCO] for rate rule [C_rad/H/OneDeC;HCO]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -71.04
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = -68.82 |
|
|
! Template reaction: CO_Disproportionation
! Flux pairs: S(26595), S(26589); HCO(16), CO(14);
! Estimated using template [C_sec_rad;HCO] for rate rule [C_rad/H/OneDeC;HCO]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: CO_Disproportionation
HCO(16)+S(26595)=CO(14)+S(26589) 2.400000e+14 0.000 0.000
|
| 637. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.3 | +6.3 | +6.2 |
|---|
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_COrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -84.99
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -81.94 |
|
|
! Template reaction: Disproportionation
! Flux pairs: S(26595), S(26589); HOCO(62), CO2(15);
! Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_COrad]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
HOCO(62)+S(26595)=CO2(15)+S(26589) 1.526000e+12 0.000 -0.550
|
| 638. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.3 | +6.3 | +6.2 |
|---|
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;COpri_Orad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -98.47
S298 (cal/mol*K) = -10.40
G298 (kcal/mol) = -95.37 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;COpri_Orad]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CHO2(63)+S(26595)=CO2(15)+S(26589) 1.526000e+12 0.000 -0.550
|
| 639. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.0 | +5.9 | +5.9 |
|---|
Arrhenius(A=(4.84796e+12,'cm^3/(mol*s)'), n=-0.233, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Csrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 6.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -51.01
S298 (cal/mol*K) = -7.92
G298 (kcal/mol) = -48.65 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_sec_rad;Cmethyl_Csrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 6.0
! family: Disproportionation
C2H5(33)+S(26595)=C2H4(31)+S(26589) 4.847957e+12 -0.233 0.000
|
| 640. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.1 | +0.8 | +3.1 | +4.4 |
|---|
Arrhenius(A=(0.113791,'cm^3/(mol*s)'), n=4.126, Ea=(21.217,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -37.28
S298 (cal/mol*K) = -6.63
G298 (kcal/mol) = -35.30 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
HO2(12)+S(26595)=O2(4)+S(26589) 1.137908e-01 4.126 21.217
|
| 641. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.0 | +1.1 | +3.5 | +4.9 |
|---|
Arrhenius(A=(0.0916,'cm^3/(mol*s)'), n=4.34, Ea=(22.2,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 790 used for H2;C_rad/H/CdCs
Exact match found for rate rule [H2;C_rad/H/CdCs]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = 17.56
S298 (cal/mol*K) = -4.86
G298 (kcal/mol) = 19.01 |
|
|
! Template reaction: H_Abstraction
! From training reaction 790 used for H2;C_rad/H/CdCs
! Exact match found for rate rule [H2;C_rad/H/CdCs]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: H_Abstraction
H2(8)+S(26595)=H(5)+S(26589) 9.160000e-02 4.340 22.200
|
| 642. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.2 | +7.6 | +7.9 |
|---|
Arrhenius(A=(134,'cm^3/(mol*s)'), n=3.475, Ea=(-2.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -32.11
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = -32.76 |
|
|
! Template reaction: H_Abstraction
! Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: H_Abstraction
OH(7)+S(26589)=H2O(9)+S(26595) 1.340000e+02 3.475 -2.800
|
| 643. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -6.8 | +0.3 | +3.0 | +4.5 |
|---|
Arrhenius(A=(0.14,'cm^3/(mol*s)'), n=4.34, Ea=(26.78,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1570 used for Cd/H2/NonDeC;C_rad/H/CdCs
Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H/CdCs]
Euclidian distance = 0
Multiplied by reaction path degeneracy 8.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = 24.13
S298 (cal/mol*K) = 2.47
G298 (kcal/mol) = 23.39 |
|
|
! Template reaction: H_Abstraction
! From training reaction 1570 used for Cd/H2/NonDeC;C_rad/H/CdCs
! Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H/CdCs]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 8.0
! family: H_Abstraction
C2H4(31)+S(26595)=C2H3(30)+S(26589) 1.400000e-01 4.340 26.780
|
| 644. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -6.2 | +0.5 | +3.1 | +4.5 |
|---|
Arrhenius(A=(0.0848,'cm^3/(mol*s)'), n=4.34, Ea=(24.9,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 830 used for C_methane;C_rad/H/CdCs
Exact match found for rate rule [C_methane;C_rad/H/CdCs]
Euclidian distance = 0
Multiplied by reaction path degeneracy 8.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = 18.43
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = 18.16 |
|
|
! Template reaction: H_Abstraction
! From training reaction 830 used for C_methane;C_rad/H/CdCs
! Exact match found for rate rule [C_methane;C_rad/H/CdCs]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 8.0
! family: H_Abstraction
CH4(3)+S(26595)=CH3(20)+S(26589) 8.480000e-02 4.340 24.900
|
| 645. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H/OneDeC;Cds/H2_d_Crad]
Euclidian distance = 4.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -51.06
S298 (cal/mol*K) = -9.10
G298 (kcal/mol) = -48.35 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H/OneDeC;Cds/H2_d_Crad]
! Euclidian distance = 4.0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
C2H3(30)+S(26595)=C2H2(24)+S(26589) 8.000000e+13 0.000 0.000
|
| 646. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +5.1 | +6.0 | +6.6 |
|---|
Arrhenius(A=(30.0098,'cm^3/(mol*s)'), n=3.474, Ea=(3.565,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad] for rate rule [C/H2/CdCs;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -46.51
S298 (cal/mol*K) = -2.86
G298 (kcal/mol) = -45.66 |
|
|
! Template reaction: H_Abstraction
! Estimated using template [C/H2/CdCs;Y_rad] for rate rule [C/H2/CdCs;Ct_rad/Ct]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 4.0
! family: H_Abstraction
C2H(23)+S(26589)=C2H2(24)+S(26595) 3.000975e+01 3.474 3.565
|
| 647. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.2 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2.7342e+12,'cm^3/(mol*s)'), n=0, Ea=(0.975,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cds/H/NonDe_d_Rrad] + [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cds/H/NonDe_d_Rrad]
Euclidian distance = 4.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -54.32
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -52.25 |
|
|
! Template reaction: Disproportionation
! Estimated using average of templates [Cs_rad;Cds/H/NonDe_d_Rrad] + [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 4.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C3H5(195)+S(26595)=C3H4(2596)+S(26589) 2.734199e+12 0.000 0.975
|
| 648. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.5 | +2.0 | +3.9 | +4.9 |
|---|
Arrhenius(A=(0.01674,'cm^3/(mol*s)'), n=4.34, Ea=(14.8,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1219 used for C/H3/Ct;C_rad/H/CdCs
Exact match found for rate rule [C/H3/Ct;C_rad/H/CdCs]
Euclidian distance = 0
Multiplied by reaction path degeneracy 6.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = 5.37
S298 (cal/mol*K) = 0.59
G298 (kcal/mol) = 5.19 |
|
|
! Template reaction: H_Abstraction
! From training reaction 1219 used for C/H3/Ct;C_rad/H/CdCs
! Exact match found for rate rule [C/H3/Ct;C_rad/H/CdCs]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 6.0
! family: H_Abstraction
C3H4(2596)+S(26595)=C3H3(4828)+S(26589) 1.674000e-02 4.340 14.800
|
| 649. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.8 | +2.8 | +4.7 | +5.8 |
|---|
Arrhenius(A=(0.1352,'cm^3/(mol*s)'), n=4.34, Ea=(15.2,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1765 used for Cd_Cdd/H2;C_rad/H/CdCs
Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CdCs]
Euclidian distance = 0
Multiplied by reaction path degeneracy 8.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = 4.58
S298 (cal/mol*K) = 0.24
G298 (kcal/mol) = 4.51 |
|
|
! Template reaction: H_Abstraction
! From training reaction 1765 used for Cd_Cdd/H2;C_rad/H/CdCs
! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CdCs]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 8.0
! family: H_Abstraction
C3H4(5216)+S(26595)=C3H3(4828)+S(26589) 1.352000e-01 4.340 15.200
|
| 650. |
+ .png) |
⇔ |
![[O]OC1CDCC1(26907), MW = 85.08 [O]OC1CDCC1(26907)](species1/[O]OC1CDCC1(26907).png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.42552e+13,'cm^3/(mol*s)'), n=-0.054, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R Total Standard Deviation in ln(k): 1.39180927994
Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: R_Recombination""") |
|
H298 (kcal/mol) = -22.25
S298 (cal/mol*K) = -34.60
G298 (kcal/mol) = -11.94 |
|
|
! Template reaction: R_Recombination
! Flux pairs: S(26595), S(26907); O2(4), S(26907);
! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R Total Standard Deviation in
! ln(k): 1.39180927994
! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: R_Recombination
O2(4)+S(26595)=S(26907) 1.425524e+13 -0.054 0.000
|
| 654. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -110.32
S298 (cal/mol*K) = -11.71
G298 (kcal/mol) = -106.83 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
! Euclidian distance = 1.0
! family: Disproportionation
HOCO(62)+C4H5(355)=CO2(15)+S(26591) 3.010000e+13 0.000 0.000
|
| 655. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.1 | +6.2 | +6.2 |
|---|
Arrhenius(A=(6.45964e+12,'cm^3/(mol*s)'), n=-0.14, Ea=(1.2,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -123.79
S298 (cal/mol*K) = -11.86
G298 (kcal/mol) = -120.26 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CHO2(63)+C4H5(355)=CO2(15)+S(26591) 6.459636e+12 -0.140 1.200
|
| 657. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad
Exact match found for rate rule [Cd_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation""") |
|
H298 (kcal/mol) = -82.44
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -79.90 |
|
|
! Template reaction: Disproportionation
! From training reaction 63 used for Cd_pri_rad;O_Csrad
! Exact match found for rate rule [Cd_pri_rad;O_Csrad]
! Euclidian distance = 0
! family: Disproportionation
CH2OH(34)+C4H5(355)=CH2O(21)+S(26591) 3.010000e+13 0.000 0.000
|
| 658. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -90.92
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -89.50 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3O(28)+C4H5(355)=CH2O(21)+S(26591) 4.560000e+14 -0.700 0.000
|
| 659. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -76.39
S298 (cal/mol*K) = -10.56
G298 (kcal/mol) = -73.24 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H3(30)+C4H5(355)=C2H2(24)+S(26591) 9.600000e+11 0.000 0.000
|
| 660. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad
Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -9.37
G298 (kcal/mol) = -73.54 |
|
|
! Template reaction: Disproportionation
! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad
! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
C2H5(33)+C4H5(355)=C2H4(31)+S(26591) 4.560000e+14 -0.700 0.000
|
| 662. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +5.7 | +5.7 |
|---|
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -79.64
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = -77.14 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
C3H5(195)+C4H5(355)=C3H4(2596)+S(26591) 4.800000e+11 0.000 0.000
|
| 664. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -69.28
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = -66.72 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3CO(35)+C4H5(355)=CH2CO(29)+S(26591) 4.560000e+14 -0.700 0.000
|
| 665. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.1 | +5.5 | +5.7 |
|---|
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -75.98
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -73.98 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
CH2CHO(36)+C4H5(355)=CH2CO(29)+S(26591) 2.410000e+12 0.000 6.000
|
| 669. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -8.0 | -0.5 | +2.3 | +3.9 |
|---|
Arrhenius(A=(0.0472,'cm^3/(mol*s)'), n=4.34, Ea=(28.42,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1574 used for Cd/H2/NonDeC;C_rad/H2/Ct
Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H2/Ct]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = 19.96
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = 19.70 |
|
|
! Template reaction: H_Abstraction
! From training reaction 1574 used for Cd/H2/NonDeC;C_rad/H2/Ct
! Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H2/Ct]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: H_Abstraction
C3H3(4828)+S(26591)=C3H4(2596)+C4H5(355) 4.720000e-02 4.340 28.420
|
| 670. |
.png) |
⇔ |
.png) |
Intra_R_Add_Endocyclic |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.1 | +5.2 | +7.7 | +9.0 |
|---|
Arrhenius(A=(1.953e+11,'s^-1'), n=0.387, Ea=(32.996,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R4_D_D;doublebond_intra_pri;radadd_intra_cdsingleH] for rate rule [R4_D_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic""") |
|
H298 (kcal/mol) = -14.37
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = -12.98 |
|
|
! Template reaction: Intra_R_Add_Endocyclic
! Flux pairs: C4H5(355), S(26595);
! Estimated using template [R4_D_D;doublebond_intra_pri;radadd_intra_cdsingleH] for rate rule [R4_D_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH]
! Euclidian distance = 1.0
! family: Intra_R_Add_Endocyclic
C4H5(355)=S(26595) 1.953000e+11 0.387 32.996
|
| 672. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.9 | +5.8 | +6.4 |
|---|
Arrhenius(A=(5420,'cm^3/(mol*s)'), n=2.81, Ea=(5.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_pri;Cd_pri_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -23.55
S298 (cal/mol*K) = -1.15
G298 (kcal/mol) = -23.21 |
|
|
! Template reaction: H_Abstraction
! Estimated using an average for rate rule [CO_pri;Cd_pri_rad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: H_Abstraction
CH2O(21)+C4H5(355)=HCO(16)+S(26591) 5.420000e+03 2.810 5.860
|
| 673. |
+ .png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -6.8 | +0.3 | +3.0 | +4.5 |
|---|
Arrhenius(A=(0.14,'cm^3/(mol*s)'), n=4.34, Ea=(26.78,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1570 used for Cd/H2/NonDeC;C_rad/H/CdCs
Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H/CdCs]
Euclidian distance = 0
Multiplied by reaction path degeneracy 8.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = 25.33
S298 (cal/mol*K) = 1.46
G298 (kcal/mol) = 24.89 |
|
|
! Template reaction: H_Abstraction
! From training reaction 1570 used for Cd/H2/NonDeC;C_rad/H/CdCs
! Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H/CdCs]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 8.0
! family: H_Abstraction
S(26595)+S(26591)=C4H5(355)+S(26589) 1.400000e-01 4.340 26.780
|
| 674. |
![C=C[C]C(25587), MW = 54.09 C=C[C]C(25587)](species1/C=C[C]C(25587).png) |
⇔ |
.png) |
Singlet_Carbene_Intra_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +8.6 | +9.4 | +9.7 |
|---|
Arrhenius(A=(6.14647e+14,'s^-1'), n=-1.078, Ea=(13.587,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CsJ2-C;CsJ2C;CH=C]
Euclidian distance = 0
family: Singlet_Carbene_Intra_Disproportionation""") |
|
H298 (kcal/mol) = -63.80
S298 (cal/mol*K) = -23.78
G298 (kcal/mol) = -56.71 |
|
|
! Template reaction: Singlet_Carbene_Intra_Disproportionation
! Flux pairs: S(25587), C4H6(5248);
! Estimated using an average for rate rule [CsJ2-C;CsJ2C;CH=C]
! Euclidian distance = 0
! family: Singlet_Carbene_Intra_Disproportionation
S(25587)=C4H6(5248) 6.146469e+14 -1.078 13.587
|
| 675. |
![C=C[C]C(25587), MW = 54.09 C=C[C]C(25587)](species1/C=C[C]C(25587).png) |
⇔ |
.png) |
Singlet_Carbene_Intra_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +8.7 | +8.9 | +9.0 |
|---|
Arrhenius(A=(7.00341e+13,'s^-1'), n=-1.271, Ea=(6.276,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(C=C);CH] for rate rule [CsJ2-C;CsJ2(C=C);CH3]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Singlet_Carbene_Intra_Disproportionation""") |
|
H298 (kcal/mol) = -75.82
S298 (cal/mol*K) = -27.67
G298 (kcal/mol) = -67.58 |
|
|
! Template reaction: Singlet_Carbene_Intra_Disproportionation
! Flux pairs: S(25587), S(26591);
! Estimated using template [CsJ2-C;CsJ2(C=C);CH] for rate rule [CsJ2-C;CsJ2(C=C);CH3]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Singlet_Carbene_Intra_Disproportionation
S(25587)=S(26591) 7.003408e+13 -1.271 6.276
|
| 676. |
![[C]1CCC1(26596), MW = 54.09 [C]1CCC1(26596)](species1/[C]1CCC1(26596).png) |
⇔ |
.png) |
Singlet_Carbene_Intra_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +9.6 | +11.0 | +11.6 |
|---|
Arrhenius(A=(6.47326e+16,'s^-1'), n=-0.885, Ea=(20.898,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Singlet_Carbene_Intra_Disproportionation""") |
|
H298 (kcal/mol) = -71.63
S298 (cal/mol*K) = -23.74
G298 (kcal/mol) = -64.55 |
|
|
! Template reaction: Singlet_Carbene_Intra_Disproportionation
! Flux pairs: S(26596), S(26589);
! Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 4.0
! family: Singlet_Carbene_Intra_Disproportionation
S(26596)=S(26589) 6.473261e+16 -0.885 20.898
|
| 679. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +7.0 | +7.3 | +7.5 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4.78,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -82.87
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -81.30 |
|
|
! Template reaction: Disproportionation
! From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
OH(7)+C3H5(2598)=H2O(9)+C3H4(2596) 1.000000e+14 0.000 4.780
|
| 680. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(1.04e+16,'cm^3/(mol*s)'), n=-1.26, Ea=(3.31,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1 used for O2b;Cds/H2_d_Crad
Exact match found for rate rule [O2b;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -13.48
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -13.23 |
|
|
! Template reaction: Disproportionation
! From training reaction 1 used for O2b;Cds/H2_d_Crad
! Exact match found for rate rule [O2b;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
O2(4)+C3H5(2598)=HO2(12)+C3H4(2596) 1.040000e+16 -1.260 3.310
|
| 681. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.2 | +7.5 |
|---|
Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -51.04
S298 (cal/mol*K) = -5.25
G298 (kcal/mol) = -49.48 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
HO2(12)+C3H5(2598)=H2O2(13)+C3H4(2596) 2.800000e+04 2.690 -1.610
|
| 682. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.5 | +7.7 | +7.7 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -74.61
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -72.64 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH2(T)(19)+C3H5(2598)=CH3(20)+C3H4(2596) 1.000000e+14 0.000 2.390
|
| 683. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -52.54
S298 (cal/mol*K) = -7.78
G298 (kcal/mol) = -50.22 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
HCO(16)+C3H5(2598)=CH2O(21)+C3H4(2596) 2.000000e+13 0.000 0.000
|
| 684. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -97.27
S298 (cal/mol*K) = -10.34
G298 (kcal/mol) = -94.19 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H(23)+C3H5(2598)=C2H2(24)+C3H4(2596) 2.000000e+13 0.000 0.000
|
| 685. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -60.86
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = -58.65 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH2OH(34)+C3H5(2598)=CH3OH(27)+C3H4(2596) 4.000000e+13 0.000 0.000
|
| 686. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.2 | +7.5 |
|---|
Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad]
Euclidian distance = 1.4142135623730951
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -69.34
S298 (cal/mol*K) = -3.66
G298 (kcal/mol) = -68.25 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad]
! Euclidian distance = 1.4142135623730951
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH3O(28)+C3H5(2598)=CH3OH(27)+C3H4(2596) 2.800000e+04 2.690 -1.610
|
| 687. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -70.30
S298 (cal/mol*K) = -7.60
G298 (kcal/mol) = -68.03 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
HCCO(22)+C3H5(2598)=CH2CO(29)+C3H4(2596) 9.600000e+11 0.000 0.000
|
| 688. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -74.89
S298 (cal/mol*K) = -9.95
G298 (kcal/mol) = -71.93 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H3(30)+C3H5(2598)=C2H4(31)+C3H4(2596) 9.600000e+11 0.000 0.000
|
| 689. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -65.18
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = -61.95 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H5(33)+C3H5(2598)=C2H6(32)+C3H4(2596) 4.000000e+13 0.000 0.000
|
| 690. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -60.23
S298 (cal/mol*K) = -5.29
G298 (kcal/mol) = -58.65 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH2CHO(36)+C3H5(2598)=CH3CHO(37)+C3H4(2596) 4.000000e+13 0.000 0.000
|
| 691. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -53.53
S298 (cal/mol*K) = -7.17
G298 (kcal/mol) = -51.39 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH3CO(35)+C3H5(2598)=CH3CHO(37)+C3H4(2596) 2.000000e+13 0.000 0.000
|
| 693. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -65.13
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -62.56 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH2O2(67)+C3H5(2598)=CH3OO(201)+C3H4(2596) 4.000000e+13 0.000 0.000
|
| 694. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -56.13
S298 (cal/mol*K) = -8.06
G298 (kcal/mol) = -53.73 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C3H3(4828)+C3H5(2598)=C3H4(2596)+C3H4(2596) 4.000000e+13 0.000 0.000
|
| 696. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.5 | +7.7 | +7.7 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad
Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -66.92
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = -66.63 |
|
|
! Template reaction: Disproportionation
! From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad
! Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
O(6)+C3H5(2598)=OH(7)+C3H4(2596) 1.000000e+14 0.000 2.390
|
| 697. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.6 | +7.7 | +7.7 |
|---|
Arrhenius(A=(2.6937e+12,'cm^3/(mol*s)'), n=0.375, Ea=(-0.222,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;Cmethyl_Rrad] for rate rule [O_atom_triplet;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -66.13
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -65.95 |
|
|
! Template reaction: Disproportionation
! Flux pairs: O(6), OH(7); C3H5(2598), C3H4(5216);
! Estimated using template [O_atom_triplet;Cmethyl_Rrad] for rate rule [O_atom_triplet;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
O(6)+C3H5(2598)=OH(7)+C3H4(5216) 2.693702e+12 0.375 -0.222
|
| 698. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.6 | +7.7 | +7.7 |
|---|
Arrhenius(A=(1.083e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-0.297,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -67.53
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -66.86 |
|
|
! Template reaction: Disproportionation
! Flux pairs: H(5), H2(8); C3H5(2598), C3H4(5216);
! Estimated using template [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
H(5)+C3H5(2598)=H2(8)+C3H4(5216) 1.082997e+12 0.500 -0.297
|
| 699. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.2 | +7.3 | +7.4 |
|---|
Arrhenius(A=(4.65241e+11,'cm^3/(mol*s)'), n=0.5, Ea=(-0.297,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -82.09
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -80.61 |
|
|
! Template reaction: Disproportionation
! Flux pairs: OH(7), H2O(9); C3H5(2598), C3H4(5216);
! Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
OH(7)+C3H5(2598)=H2O(9)+C3H4(5216) 4.652414e+11 0.500 -0.297
|
| 700. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.6 | +5.1 | +6.2 | +6.9 |
|---|
Arrhenius(A=(10.5546,'cm^3/(mol*s)'), n=3.8, Ea=(6.23,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;Cmethyl_Rrad] for rate rule [O2b;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 6.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -12.69
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = -12.55 |
|
|
! Template reaction: Disproportionation
! Flux pairs: O2(4), HO2(12); C3H5(2598), C3H4(5216);
! Estimated using template [O2b;Cmethyl_Rrad] for rate rule [O2b;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 6.0
! family: Disproportionation
O2(4)+C3H5(2598)=HO2(12)+C3H4(5216) 1.055461e+01 3.800 6.230
|
| 701. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -73.82
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -71.95 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2(T)(19), CH3(20); C3H5(2598), C3H4(5216);
! Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH2(T)(19)+C3H5(2598)=CH3(20)+C3H4(5216) 9.030000e+13 0.000 0.000
|
| 702. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.7 | +8.7 | +8.7 | +8.7 |
|---|
Arrhenius(A=(5.43e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Cdrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -51.75
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = -49.54 |
|
|
! Template reaction: Disproportionation
! Flux pairs: HCO(16), C3H4(5216); C3H5(2598), CH2O(21);
! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Cdrad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
HCO(16)+C3H5(2598)=CH2O(21)+C3H4(5216) 5.430000e+14 0.000 0.000
|
| 703. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -96.49
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -93.51 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H(23), C3H4(5216); C3H5(2598), C2H2(24);
! Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
C2H(23)+C3H5(2598)=C2H2(24)+C3H4(5216) 1.083000e+13 0.000 0.000
|
| 704. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -69.51
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = -67.35 |
|
|
! Template reaction: Disproportionation
! Flux pairs: HCCO(22), C3H4(5216); C3H5(2598), CH2CO(29);
! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
HCCO(22)+C3H5(2598)=CH2CO(29)+C3H4(5216) 4.560000e+14 -0.700 0.000
|
| 705. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -74.10
S298 (cal/mol*K) = -9.60
G298 (kcal/mol) = -71.24 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H3(30), C3H4(5216); C3H5(2598), C2H4(31);
! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
C2H3(30)+C3H5(2598)=C2H4(31)+C3H4(5216) 4.560000e+14 -0.700 0.000
|
| 706. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.3 | +6.2 | +6.1 |
|---|
Arrhenius(A=(5.85e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -68.40
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = -66.01 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH3(20), CH4(3); C3H5(2598), C3H4(5216);
! Estimated using template [C_methyl;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3(20)+C3H5(2598)=CH4(3)+C3H4(5216) 5.850000e+13 -0.500 0.000
|
| 707. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Cdrad]
Euclidian distance = 1.4142135623730951
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -55.34
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -53.04 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C3H3(4828), C3H4(5216); C3H5(2598), C3H4(2596);
! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Cdrad]
! Euclidian distance = 1.4142135623730951
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
C3H3(4828)+C3H5(2598)=C3H4(5216)+C3H4(2596) 3.450974e+13 -0.233 -0.043
DUPLICATE
|
| 708. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -55.34
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -53.04 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C3H3(4828)+C3H5(2598)=C3H4(5216)+C3H4(2596) 9.600000e+11 0.000 0.000
DUPLICATE
|
| 709. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -54.55
S298 (cal/mol*K) = -7.36
G298 (kcal/mol) = -52.36 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C3H3(4828), C3H4(5216); C3H5(2598), C3H4(5216);
! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
C3H3(4828)+C3H5(2598)=C3H4(5216)+C3H4(5216) 4.560000e+14 -0.700 0.000
|
| 710. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;Cmethyl_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -50.26
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = -48.80 |
|
|
! Template reaction: Disproportionation
! Flux pairs: HO2(12), H2O2(13); C3H5(2598), C3H4(5216);
! Estimated using template [O_rad/NonDeO;Cmethyl_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
HO2(12)+C3H5(2598)=H2O2(13)+C3H4(5216) 9.000000e+11 0.000 0.000
|
| 711. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -60.08
S298 (cal/mol*K) = -7.08
G298 (kcal/mol) = -57.97 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2OH(34), CH3OH(27); C3H5(2598), C3H4(5216);
! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH2OH(34)+C3H5(2598)=CH3OH(27)+C3H4(5216) 8.670000e+12 0.000 0.000
|
| 712. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cmethyl_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Cdrad]
Euclidian distance = 1.4142135623730951
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -68.55
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -67.56 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_sec_rad;Cmethyl_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Cdrad]
! Euclidian distance = 1.4142135623730951
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3O(28)+C3H5(2598)=CH3OH(27)+C3H4(5216) 9.000000e+11 0.000 0.000
|
| 713. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.7 | +6.7 |
|---|
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -64.39
S298 (cal/mol*K) = -10.47
G298 (kcal/mol) = -61.27 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H5(33), C2H6(32); C3H5(2598), C3H4(5216);
! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
C2H5(33)+C3H5(2598)=C2H6(32)+C3H4(5216) 6.900000e+13 -0.350 0.000
|
| 714. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Cdrad]
Euclidian distance = 1.4142135623730951
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -59.44
S298 (cal/mol*K) = -4.94
G298 (kcal/mol) = -57.97 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2CHO(36), C3H4(5216); C3H5(2598), CH3CHO(37);
! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Cdrad]
! Euclidian distance = 1.4142135623730951
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH2CHO(36)+C3H5(2598)=CH3CHO(37)+C3H4(5216) 3.450974e+13 -0.233 -0.043
|
| 715. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(4.41966e+12,'cm^3/(mol*s)'), n=0.086, Ea=(-0.138,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Cdrad]
Euclidian distance = 3.1622776601683795
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -52.74
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -50.71 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Cdrad]
! Euclidian distance = 3.1622776601683795
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH3CO(35)+C3H5(2598)=CH3CHO(37)+C3H4(5216) 4.419664e+12 0.086 -0.138
|
| 716. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -64.34
S298 (cal/mol*K) = -8.27
G298 (kcal/mol) = -61.88 |
|
|
! Template reaction: Disproportionation
! Flux pairs: CH2O2(67), CH3OO(201); C3H5(2598), C3H4(5216);
! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
CH2O2(67)+C3H5(2598)=CH3OO(201)+C3H4(5216) 8.670000e+12 0.000 0.000
|
| 718. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(4.8383e+12,'cm^3/(mol*s)'), n=0.312, Ea=(-0.185,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -49.99
S298 (cal/mol*K) = -6.97
G298 (kcal/mol) = -47.91 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C2H2O(48), C3H4(5216); C3H5(2598), CH2CHO(36);
! Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
C2H2O(48)+C3H5(2598)=CH2CHO(36)+C3H4(5216) 4.838303e+12 0.312 -0.185
|
| 719. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -76.09
S298 (cal/mol*K) = -8.93
G298 (kcal/mol) = -73.43 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C3H5(2598)+C4H5(355)=C3H4(2596)+S(26591) 9.600000e+11 0.000 0.000
|
| 720. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -75.30
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = -72.74 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Disproportionation
C3H5(2598)+C4H5(355)=C3H4(5216)+S(26591) 4.560000e+14 -0.700 0.000
|
| 721. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H/OneDeC;Cds/H2_d_Crad]
Euclidian distance = 4.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -50.76
S298 (cal/mol*K) = -7.47
G298 (kcal/mol) = -48.53 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H/OneDeC;Cds/H2_d_Crad]
! Euclidian distance = 4.0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
C3H5(2598)+S(26595)=C3H4(2596)+S(26589) 8.000000e+13 0.000 0.000
|
| 722. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.2 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.22566e+13,'cm^3/(mol*s)'), n=-0.311, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad]
Euclidian distance = 2.23606797749979
Multiplied by reaction path degeneracy 6.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -49.97
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = -47.85 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad]
! Euclidian distance = 2.23606797749979
! Multiplied by reaction path degeneracy 6.0
! family: Disproportionation
C3H5(2598)+S(26595)=C3H4(5216)+S(26589) 1.225663e+13 -0.311 0.000
|
| 723. |
+ .png) |
⇔ |
![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.4 | +6.6 | +6.8 |
|---|
Arrhenius(A=(3.36862e+06,'cm^3/(mol*s)'), n=1.846, Ea=(-1.664,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ_pri] for rate rule [Ck_O;OJ_pri]
Euclidian distance = 2.0
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -45.65
S298 (cal/mol*K) = -37.50
G298 (kcal/mol) = -34.48 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: OH(7), S(10540); S(10482), S(10540);
! Estimated using template [Cd_R;OJ_pri] for rate rule [Ck_O;OJ_pri]
! Euclidian distance = 2.0
! family: R_Addition_MultipleBond
OH(7)+S(10482)=S(10540) 3.368616e+06 1.846 -1.664
|
| 724. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 171 used for H_rad;Cds/H2_d_Crad
Exact match found for rate rule [H_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -75.70
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -76.17 |
|
|
! Template reaction: Disproportionation
! From training reaction 171 used for H_rad;Cds/H2_d_Crad
! Exact match found for rate rule [H_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
H(5)+S(10540)=H2(8)+S(18883) 4.000000e+13 0.000 0.000
|
| 725. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +7.0 | +7.3 | +7.5 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4.78,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -90.26
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -89.92 |
|
|
! Template reaction: Disproportionation
! From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
OH(7)+S(10540)=H2O(9)+S(18883) 1.000000e+14 0.000 4.780
|
| 726. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(1.04e+16,'cm^3/(mol*s)'), n=-1.26, Ea=(3.31,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1 used for O2b;Cds/H2_d_Crad
Exact match found for rate rule [O2b;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -20.86
S298 (cal/mol*K) = 3.34
G298 (kcal/mol) = -21.86 |
|
|
! Template reaction: Disproportionation
! From training reaction 1 used for O2b;Cds/H2_d_Crad
! Exact match found for rate rule [O2b;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
O2(4)+S(10540)=HO2(12)+S(18883) 1.040000e+16 -1.260 3.310
|
| 727. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.2 | +7.5 |
|---|
Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -58.43
S298 (cal/mol*K) = -1.08
G298 (kcal/mol) = -58.11 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
HO2(12)+S(10540)=H2O2(13)+S(18883) 2.800000e+04 2.690 -1.610
|
| 728. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -59.92
S298 (cal/mol*K) = -3.60
G298 (kcal/mol) = -58.85 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
HCO(16)+S(10540)=CH2O(21)+S(18883) 2.000000e+13 0.000 0.000
|
| 729. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -104.66
S298 (cal/mol*K) = -6.16
G298 (kcal/mol) = -102.82 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H(23)+S(10540)=C2H2(24)+S(18883) 2.000000e+13 0.000 0.000
|
| 730. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -77.68
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -76.66 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
HCCO(22)+S(10540)=CH2CO(29)+S(18883) 9.600000e+11 0.000 0.000
|
| 731. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -82.27
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = -80.55 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H3(30)+S(10540)=C2H4(31)+S(18883) 9.600000e+11 0.000 0.000
|
| 732. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -72.56
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -70.58 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H5(33)+S(10540)=C2H6(32)+S(18883) 4.000000e+13 0.000 0.000
|
| 733. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl-H_or_Val7-3;Cds/H2_d_Crad] for rate rule [C_methyl;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -76.57
S298 (cal/mol*K) = -4.21
G298 (kcal/mol) = -75.32 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_methyl-H_or_Val7-3;Cds/H2_d_Crad] for rate rule [C_methyl;Cds/H2_d_Crad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH3(20)+S(10540)=CH4(3)+S(18883) 4.000000e+13 0.000 0.000
|
| 734. |
+ O(18883).png) |
⇔ |
![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +7.3 | +7.7 | +7.9 |
|---|
Arrhenius(A=(6.81776e+09,'cm^3/(mol*s)'), n=1.31, Ea=(2.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct-H_Ct-De;HJ] for rate rule [Ct-H_Ct-CO;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -28.51
S298 (cal/mol*K) = -25.17
G298 (kcal/mol) = -21.01 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: H(5), S(10540); S(18883), S(10540);
! Estimated using template [Ct-H_Ct-De;HJ] for rate rule [Ct-H_Ct-CO;HJ]
! Euclidian distance = 1.0
! family: R_Addition_MultipleBond
H(5)+S(18883)=S(10540) 6.817755e+09 1.310 2.022
|
| 735. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.5 | +7.7 | +7.7 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad
Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -74.30
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = -75.26 |
|
|
! Template reaction: Disproportionation
! From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad
! Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
O(6)+S(10540)=OH(7)+S(18883) 1.000000e+14 0.000 2.390
|
| 736. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.5 | +7.7 | +7.7 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -81.99
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = -81.26 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH2(T)(19)+S(10540)=CH3(20)+S(18883) 1.000000e+14 0.000 2.390
|
| 737. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -68.25
S298 (cal/mol*K) = -3.25
G298 (kcal/mol) = -67.28 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH2OH(34)+S(10540)=CH3OH(27)+S(18883) 4.000000e+13 0.000 0.000
|
| 738. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.2 | +7.5 |
|---|
Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad]
Euclidian distance = 1.4142135623730951
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -76.72
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -76.87 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad]
! Euclidian distance = 1.4142135623730951
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH3O(28)+S(10540)=CH3OH(27)+S(18883) 2.800000e+04 2.690 -1.610
|
| 739. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -67.61
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -67.28 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH2CHO(36)+S(10540)=CH3CHO(37)+S(18883) 4.000000e+13 0.000 0.000
|
| 740. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -60.92
S298 (cal/mol*K) = -3.00
G298 (kcal/mol) = -60.02 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH3CO(35)+S(10540)=CH3CHO(37)+S(18883) 2.000000e+13 0.000 0.000
|
| 741. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -72.51
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -71.19 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CH2O2(67)+S(10540)=CH3OO(201)+S(18883) 4.000000e+13 0.000 0.000
|
| 742. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -63.51
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = -62.35 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C3H3(4828)+S(10540)=S(18883)+C3H4(2596) 4.000000e+13 0.000 0.000
|
| 743. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -62.72
S298 (cal/mol*K) = -3.54
G298 (kcal/mol) = -61.67 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C3H3(4828)+S(10540)=S(18883)+C3H4(5216) 9.600000e+11 0.000 0.000
|
| 744. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
+ O(18883).png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.5 | +7.7 | +7.7 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -58.16
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = -57.22 |
|
|
! Template reaction: Disproportionation
! Estimated using an average for rate rule [Y_1centerbirad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C2H2O(48)+S(10540)=CH2CHO(36)+S(18883) 1.000000e+14 0.000 2.390
|
| 745. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -83.47
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -82.05 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
S(10540)+C4H5(355)=S(18883)+S(26591) 9.600000e+11 0.000 0.000
|
| 746. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H/OneDeC;Cds/H2_d_Crad]
Euclidian distance = 4.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -58.14
S298 (cal/mol*K) = -3.30
G298 (kcal/mol) = -57.16 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H/OneDeC;Cds/H2_d_Crad]
! Euclidian distance = 4.0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
S(10540)+S(26595)=S(18883)+S(26589) 8.000000e+13 0.000 0.000
|
| 747. |
+ O(18883).png) |
⇔ |
![CC=[C]C(=O)O(19063), MW = 85.08 CC=[C]C(=O)O(19063)](species1/CC=[C]C(=O)O(19063).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +5.5 | +6.3 | +6.8 |
|---|
Arrhenius(A=(164777,'cm^3/(mol*s)'), n=2.467, Ea=(4.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct-H_Ct-De;CsJ-HHH] for rate rule [Ct-H_Ct-CO;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -19.44
S298 (cal/mol*K) = -35.60
G298 (kcal/mol) = -8.83 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: CH3(20), S(19063); S(18883), S(19063);
! Estimated using template [Ct-H_Ct-De;CsJ-HHH] for rate rule [Ct-H_Ct-CO;CsJ-HHH]
! Euclidian distance = 1.0
! family: R_Addition_MultipleBond
CH3(20)+S(18883)=S(19063) 1.647771e+05 2.467 4.973
|
| 748. |
+ ![C=C=C([O])O(10540), MW = 71.05 C=C=C([O])O(10540)](species1/C=C=C([O])O(10540).png) |
⇔ |
![CC=[C]C(=O)O(19063), MW = 85.08 CC=[C]C(=O)O(19063)](species1/CC=[C]C(=O)O(19063).png) |
1,2_Insertion_carbene |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +6.8 | +6.7 | +6.6 |
|---|
Arrhenius(A=(3.97e+13,'cm^3/(mol*s)'), n=-0.324, Ea=(-0.935,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 4 used for carbene-HH;Cd_pri
Exact match found for rate rule [carbene-HH;Cd_pri]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene""") |
|
H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -99.50 |
|
|
! Template reaction: 1,2_Insertion_carbene
! Flux pairs: CH2(S)(26), S(19063); S(10540), S(19063);
! From training reaction 4 used for carbene-HH;Cd_pri
! Exact match found for rate rule [carbene-HH;Cd_pri]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: 1,2_Insertion_carbene
CH2(S)(26)+S(10540)=S(19063) 3.970000e+13 -0.324 -0.935
|
| 750. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.3 | +1.7 | +3.1 | +3.8 |
|---|
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(18.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;Cds/H/R!H!Val7] for rate rule [O2b;Cds/H/Deloc_d_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -14.61
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = -15.66 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C4H5(355), S(28060); O2(4), HO2(12);
! Estimated using template [O2b;Cds/H/R!H!Val7] for rate rule [O2b;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
O2(4)+C4H5(355)=HO2(12)+S(28060) 6.000000e+11 0.000 18.500
|
| 751. |
+ .png) |
⇔ |
.png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 90 C2H3 + C2H <=> C4H4 in R_Recombination/training
This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R]
family: R_Recombination""") |
|
H298 (kcal/mol) = -137.83
S298 (cal/mol*K) = -41.18
G298 (kcal/mol) = -125.56 |
|
|
! Template reaction: R_Recombination
! Flux pairs: C2H(23), S(28060); C2H3(30), S(28060);
! Matched reaction 90 C2H3 + C2H <=> C4H4 in R_Recombination/training
! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R]
! family: R_Recombination
C2H(23)+C2H3(30)=S(28060) 1.000000e+14 0.000 0.000
|
| 752. |
+ .png) |
⇔ |
.png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.1 | +6.7 | +7.0 |
|---|
Arrhenius(A=(2.642e+08,'cm^3/(mol*s)'), n=1.548, Ea=(4.546,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 195 C4H4-2 + H <=> C4H5-7 in R_Addition_MultipleBond/training
This reaction matched rate rule [Ct-Cd_Ct-H;HJ]
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -34.75
S298 (cal/mol*K) = -25.33
G298 (kcal/mol) = -27.21 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: H(5), C4H5(355); S(28060), C4H5(355);
! Matched reaction 195 C4H4-2 + H <=> C4H5-7 in R_Addition_MultipleBond/training
! This reaction matched rate rule [Ct-Cd_Ct-H;HJ]
! family: R_Addition_MultipleBond
H(5)+S(28060)=C4H5(355) 2.642000e+08 1.548 4.546
DUPLICATE
|
| 753. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +7.0 | +7.1 | +7.1 |
|---|
Arrhenius(A=(8.4507e+11,'cm^3/(mol*s)'), n=0.375, Ea=(0.375,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H/Deloc_d_Rrad] + [O_atom_triplet;CH_d_Rrad] for rate rule [O_atom_triplet;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -68.05
S298 (cal/mol*K) = 3.38
G298 (kcal/mol) = -69.06 |
|
|
! Template reaction: Disproportionation
! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H/Deloc_d_Rrad] + [O_atom_triplet;CH_d_Rrad] for rate rule
! [O_atom_triplet;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
O(6)+C4H5(355)=OH(7)+S(28060) 8.450697e+11 0.375 0.375
|
| 756. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.4 | +6.6 | +6.8 |
|---|
Arrhenius(A=(1.67332e+08,'cm^3/(mol*s)'), n=1.345, Ea=(-0.805,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cds/H/Deloc_d_Rrad] + [O_rad/NonDeO;CH_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -52.18
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = -51.90 |
|
|
! Template reaction: Disproportionation
! Estimated using average of templates [O_rad;Cds/H/Deloc_d_Rrad] + [O_rad/NonDeO;CH_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
HO2(12)+C4H5(355)=H2O2(13)+S(28060) 1.673320e+08 1.345 -0.805
|
| 757. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.1 | +7.2 | +7.4 |
|---|
Arrhenius(A=(9.21954e+10,'cm^3/(mol*s)'), n=0.75, Ea=(0.75,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.8284271247461903
family: Disproportionation""") |
|
H298 (kcal/mol) = -75.75
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = -75.06 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 2.8284271247461903
! family: Disproportionation
CH2(T)(19)+C4H5(355)=CH3(20)+S(28060) 9.219544e+10 0.750 0.750
|
| 758. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(7.74597e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H/Deloc_d_Rrad] for rate rule [CO_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -53.67
S298 (cal/mol*K) = -3.44
G298 (kcal/mol) = -52.65 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cds/H/Deloc_d_Rrad] for rate rule [CO_pri_rad;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 3.0
! family: Disproportionation
HCO(16)+C4H5(355)=CH2O(21)+S(28060) 7.745967e+12 0.000 0.000
|
| 759. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(7.74597e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H/Deloc_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -98.41
S298 (cal/mol*K) = -6.00
G298 (kcal/mol) = -96.62 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cds/H/Deloc_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
C2H(23)+C4H5(355)=C2H2(24)+S(28060) 7.745967e+12 0.000 0.000
|
| 760. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.8 | +6.0 | +6.1 |
|---|
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/O;Cds/H/Deloc_d_Rrad]
Euclidian distance = 3.1622776601683795
family: Disproportionation""") |
|
H298 (kcal/mol) = -62.00
S298 (cal/mol*K) = -3.10
G298 (kcal/mol) = -61.08 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/O;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 3.1622776601683795
! family: Disproportionation
CH2OH(34)+C4H5(355)=CH3OH(27)+S(28060) 2.449490e+12 0.000 2.500
|
| 761. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cds/H/Deloc_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -70.47
S298 (cal/mol*K) = 0.67
G298 (kcal/mol) = -70.67 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_rad;Cds/H/Deloc_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
CH3O(28)+C4H5(355)=CH3OH(27)+S(28060) 2.000000e+12 0.000 0.000
|
| 762. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +5.7 | +5.7 |
|---|
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -71.43
S298 (cal/mol*K) = -3.26
G298 (kcal/mol) = -70.46 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
HCCO(22)+C4H5(355)=CH2CO(29)+S(28060) 4.800000e+11 0.000 0.000
|
| 763. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +5.7 | +5.7 |
|---|
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -76.02
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -74.35 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
C2H3(30)+C4H5(355)=C2H4(31)+S(28060) 4.800000e+11 0.000 0.000
|
| 764. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.8 | +6.0 | +6.1 |
|---|
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/Cs;Cds/H/Deloc_d_Rrad]
Euclidian distance = 3.1622776601683795
family: Disproportionation""") |
|
H298 (kcal/mol) = -66.31
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = -64.38 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/Cs;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 3.1622776601683795
! family: Disproportionation
C2H5(33)+C4H5(355)=C2H6(32)+S(28060) 2.449490e+12 0.000 2.500
|
| 765. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(7.74597e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cds/H/Deloc_d_Rrad] for rate rule [Y_1centerbirad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -51.91
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = -51.02 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad_birad_trirad_quadrad;Cds/H/Deloc_d_Rrad] for rate rule [Y_1centerbirad;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 1.0
! family: Disproportionation
C2H2O(48)+C4H5(355)=CH2CHO(36)+S(28060) 7.745967e+12 0.000 0.000
|
| 766. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.8 | +6.0 | +6.1 |
|---|
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/CO;Cds/H/Deloc_d_Rrad]
Euclidian distance = 3.1622776601683795
family: Disproportionation""") |
|
H298 (kcal/mol) = -61.37
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -61.08 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/CO;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 3.1622776601683795
! family: Disproportionation
CH2CHO(36)+C4H5(355)=CH3CHO(37)+S(28060) 2.449490e+12 0.000 2.500
|
| 767. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(7.74597e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H/Deloc_d_Rrad] for rate rule [CO_rad/NonDe;Cds/H/Deloc_d_Rrad]
Euclidian distance = 3.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -54.67
S298 (cal/mol*K) = -2.84
G298 (kcal/mol) = -53.82 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cds/H/Deloc_d_Rrad] for rate rule [CO_rad/NonDe;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 3.0
! family: Disproportionation
CH3CO(35)+C4H5(355)=CH3CHO(37)+S(28060) 7.745967e+12 0.000 0.000
|
| 768. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +5.8 | +6.0 | +6.1 |
|---|
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(3,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;Cds/H/R!H!Val7] for rate rule [C_methyl;Cds/H/Deloc_d_Rrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -70.33
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -69.12 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_methyl;Cds/H/R!H!Val7] for rate rule [C_methyl;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 1.0
! family: Disproportionation
CH3(20)+C4H5(355)=CH4(3)+S(28060) 3.000000e+12 0.000 3.000
|
| 769. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.8 | +6.0 | +6.1 |
|---|
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/O;Cds/H/Deloc_d_Rrad]
Euclidian distance = 3.1622776601683795
family: Disproportionation""") |
|
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -64.98 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/O;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 3.1622776601683795
! family: Disproportionation
CH2O2(67)+C4H5(355)=CH3OO(201)+S(28060) 2.449490e+12 0.000 2.500
|
| 770. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.8 | +6.0 | +6.1 |
|---|
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/Ct;Cds/H/Deloc_d_Rrad]
Euclidian distance = 3.1622776601683795
family: Disproportionation""") |
|
H298 (kcal/mol) = -57.26
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -56.15 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/Ct;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 3.1622776601683795
! family: Disproportionation
C3H3(4828)+C4H5(355)=C3H4(2596)+S(28060) 2.449490e+12 0.000 2.500
|
| 771. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +5.7 | +5.7 |
|---|
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -56.48
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -55.47 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
C3H3(4828)+C4H5(355)=C3H4(5216)+S(28060) 4.800000e+11 0.000 0.000
|
| 772. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.3 | +6.3 | +6.2 |
|---|
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cds/H/Deloc_d_Rrad]
Euclidian distance = 4.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -51.90
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -50.96 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 4.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
C4H5(355)+S(26595)=S(28060)+S(26589) 1.526000e+12 0.000 -0.550
|
| 773. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +5.7 | +5.7 |
|---|
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -77.22
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = -75.85 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad]
! Euclidian distance = 2.0
! family: Disproportionation
C4H5(355)+C4H5(355)=S(28060)+S(26591) 4.800000e+11 0.000 0.000
|
| 774. |
![[C]=CC=C(43119), MW = 52.07 [C]=CC=C(43119)](species1/[C]=CC=C(43119).png) |
⇔ |
.png) |
Singlet_Carbene_Intra_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.8 | +10.5 | +11.1 | +11.3 |
|---|
Arrhenius(A=(7.99854e+12,'s^-1'), n=-0.202, Ea=(8.145,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdHC]
Euclidian distance = 1.7320508075688772
family: Singlet_Carbene_Intra_Disproportionation""") |
|
H298 (kcal/mol) = -44.76
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -43.99 |
|
|
! Template reaction: Singlet_Carbene_Intra_Disproportionation
! Flux pairs: S(43119), S(28060);
! Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdHC]
! Euclidian distance = 1.7320508075688772
! family: Singlet_Carbene_Intra_Disproportionation
S(43119)=S(28060) 7.998540e+12 -0.202 8.145
|
| 775. |
![[CH]=C(C=C)C[CH2](43224), MW = 80.13 [CH]=C(C=C)C[CH2](43224)](species1/[CH]=C(C=C)C[CH2](43224).png) |
⇔ |
+ .png) |
1,4_Linear_birad_scission |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +12.7 | +12.7 | +12.7 | +12.7 |
|---|
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission""") |
|
H298 (kcal/mol) = -15.43
S298 (cal/mol*K) = 19.56
G298 (kcal/mol) = -21.26 |
|
|
! Template reaction: 1,4_Linear_birad_scission
! Flux pairs: S(43224), S(28060); S(43224), C2H4(31);
! Exact match found for rate rule [RJJ]
! Euclidian distance = 0
! family: 1,4_Linear_birad_scission
S(43224)=C2H4(31)+S(28060) 5.000000e+12 0.000 0.000
|
| 776. |
![C#C[C]C(43117), MW = 52.07 C#C[C]C(43117)](species1/C%23C[C]C(43117).png) |
⇔ |
.png) |
Singlet_Carbene_Intra_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +9.1 | +9.9 | +10.2 |
|---|
Arrhenius(A=(1.84394e+15,'s^-1'), n=-1.078, Ea=(13.587,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;CsJ2C;CH] for rate rule [CsJ2-C;CsJ2C;CH3]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Singlet_Carbene_Intra_Disproportionation""") |
|
H298 (kcal/mol) = -72.93
S298 (cal/mol*K) = -22.73
G298 (kcal/mol) = -66.15 |
|
|
! Template reaction: Singlet_Carbene_Intra_Disproportionation
! Flux pairs: S(43117), S(28060);
! Estimated using template [CsJ2-C;CsJ2C;CH] for rate rule [CsJ2-C;CsJ2C;CH3]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 3.0
! family: Singlet_Carbene_Intra_Disproportionation
S(43117)=S(28060) 1.843941e+15 -1.078 13.587
|
| 777. |
+ .png) |
⇔ |
![C=C[C]=CO[O](43298), MW = 84.07 C=C[C]=CO[O](43298)](species1/C=C[C]=CO[O](43298).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.2 | +2.3 | +4.3 | +5.3 |
|---|
Arrhenius(A=(7.29834e+07,'cm^3/(mol*s)'), n=1.797, Ea=(22.72,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct-H_Ct-Cd;YJ] for rate rule [Ct-H_Ct-Cd;O2b]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 91.9 to 95.1 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 21.96
S298 (cal/mol*K) = -29.81
G298 (kcal/mol) = 30.84 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: O2(4), S(43298); S(28060), S(43298);
! Estimated using template [Ct-H_Ct-Cd;YJ] for rate rule [Ct-H_Ct-Cd;O2b]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 2.0
! family: R_Addition_MultipleBond
! Ea raised from 91.9 to 95.1 kJ/mol to match endothermicity of reaction.
O2(4)+S(28060)=S(43298) 7.298341e+07 1.797 22.720
|
| 778. |
+ .png) |
⇔ |
![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +7.0 | +7.5 | +7.8 |
|---|
Arrhenius(A=(4.27827e+09,'cm^3/(mol*s)'), n=1.383, Ea=(3.611,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -38.70
S298 (cal/mol*K) = -22.98
G298 (kcal/mol) = -31.85 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: H(5), C3H4(5217); C3H3(4828), C3H4(5217);
! Estimated using an average for rate rule [Ct_Ct;HJ]
! Euclidian distance = 0
! family: R_Addition_MultipleBond
H(5)+C3H3(4828)=C3H4(5217) 4.278270e+09 1.383 3.611
|
| 779. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.8 | +8.0 | +8.0 |
|---|
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad
Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -64.11
S298 (cal/mol*K) = 1.03
G298 (kcal/mol) = -64.41 |
|
|
! Template reaction: Disproportionation
! From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad
! Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
O(6)+C3H4(5217)=OH(7)+C3H3(4828) 2.000000e+14 0.000 2.390
|
| 780. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 171 used for H_rad;Cds/H2_d_Crad
Exact match found for rate rule [H_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -65.51
S298 (cal/mol*K) = -0.63
G298 (kcal/mol) = -65.32 |
|
|
! Template reaction: Disproportionation
! From training reaction 171 used for H_rad;Cds/H2_d_Crad
! Exact match found for rate rule [H_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
H(5)+C3H4(5217)=H2(8)+C3H3(4828) 8.000000e+13 0.000 0.000
|
| 781. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +7.3 | +7.6 | +7.8 |
|---|
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4.78,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -80.06
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -79.07 |
|
|
! Template reaction: Disproportionation
! From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
OH(7)+C3H4(5217)=H2O(9)+C3H3(4828) 2.000000e+14 0.000 4.780
|
| 782. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(2.08e+16,'cm^3/(mol*s)'), n=-1.26, Ea=(3.31,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1 used for O2b;Cds/H2_d_Crad
Exact match found for rate rule [O2b;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 8.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -10.67
S298 (cal/mol*K) = 1.15
G298 (kcal/mol) = -11.01 |
|
|
! Template reaction: Disproportionation
! From training reaction 1 used for O2b;Cds/H2_d_Crad
! Exact match found for rate rule [O2b;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 8.0
! family: Disproportionation
O2(4)+C3H4(5217)=HO2(12)+C3H3(4828) 2.080000e+16 -1.260 3.310
|
| 783. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.2 | +7.5 | +7.8 |
|---|
Arrhenius(A=(56000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -48.23
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = -47.26 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
HO2(12)+C3H4(5217)=H2O2(13)+C3H3(4828) 5.600000e+04 2.690 -1.610
|
| 784. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.8 | +8.0 | +8.0 |
|---|
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -4.64
G298 (kcal/mol) = -70.41 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
CH2(T)(19)+C3H4(5217)=CH3(20)+C3H3(4828) 2.000000e+14 0.000 2.390
|
| 785. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -49.73
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -48.00 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
HCO(16)+C3H4(5217)=CH2O(21)+C3H3(4828) 4.000000e+13 0.000 0.000
|
| 786. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -94.46
S298 (cal/mol*K) = -8.35
G298 (kcal/mol) = -91.97 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
! Euclidian distance = 2.0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
C2H(23)+C3H4(5217)=C2H2(24)+C3H3(4828) 4.000000e+13 0.000 0.000
|
| 787. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(1.92e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -67.49
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -65.81 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
HCCO(22)+C3H4(5217)=CH2CO(29)+C3H3(4828) 1.920000e+12 0.000 0.000
|
| 788. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(1.92e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -72.08
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -69.70 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
C2H3(30)+C3H4(5217)=C2H4(31)+C3H3(4828) 1.920000e+12 0.000 0.000
|
| 789. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -62.36
S298 (cal/mol*K) = -8.84
G298 (kcal/mol) = -59.73 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
C2H5(33)+C3H4(5217)=C2H6(32)+C3H3(4828) 8.000000e+13 0.000 0.000
|
| 790. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -57.42
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -56.43 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
CH2CHO(36)+C3H4(5217)=CH3CHO(37)+C3H3(4828) 8.000000e+13 0.000 0.000
|
| 791. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -50.72
S298 (cal/mol*K) = -5.19
G298 (kcal/mol) = -49.17 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
CH3CO(35)+C3H4(5217)=CH3CHO(37)+C3H3(4828) 4.000000e+13 0.000 0.000
|
| 792. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl-H_or_Val7-3;Cds/H2_d_Crad] for rate rule [C_methyl;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -66.38
S298 (cal/mol*K) = -6.40
G298 (kcal/mol) = -64.47 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_methyl-H_or_Val7-3;Cds/H2_d_Crad] for rate rule [C_methyl;Cds/H2_d_Crad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
CH3(20)+C3H4(5217)=CH4(3)+C3H3(4828) 8.000000e+13 0.000 0.000
|
| 793. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -62.32
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -60.34 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
CH2O2(67)+C3H4(5217)=CH3OO(201)+C3H3(4828) 8.000000e+13 0.000 0.000
|
| 794. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -58.05
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = -56.43 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
CH2OH(34)+C3H4(5217)=CH3OH(27)+C3H3(4828) 8.000000e+13 0.000 0.000
|
| 795. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.2 | +7.5 | +7.8 |
|---|
Arrhenius(A=(56000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad]
Euclidian distance = 1.4142135623730951
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -66.53
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = -66.03 |
|
|
! Template reaction: Disproportionation
! Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad]
! Euclidian distance = 1.4142135623730951
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
CH3O(28)+C3H4(5217)=CH3OH(27)+C3H3(4828) 5.600000e+04 2.690 -1.610
|
| 796. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -53.32
S298 (cal/mol*K) = -6.08
G298 (kcal/mol) = -51.51 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad]
! Euclidian distance = 3.0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
C3H3(4828)+C3H4(5217)=C3H3(4828)+C3H4(2596) 8.000000e+13 0.000 0.000
|
| 797. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(1.92e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -52.53
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -50.82 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
C3H3(4828)+C3H4(5217)=C3H3(4828)+C3H4(5216) 1.920000e+12 0.000 0.000
|
| 798. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
![[CH2]C(DC)O[O](11197), MW = 72.06 [CH2]C(DC)O[O](11197)](species1/[CH2]C(DC)O[O](11197).png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +5.7 | +5.9 | +6.1 |
|---|
Arrhenius(A=(7.26444e+06,'cm^3/(mol*s)'), n=1.598, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing Total Standard Deviation in ln(k): 11.5401827615
Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination""") |
|
H298 (kcal/mol) = -44.76
S298 (cal/mol*K) = -39.40
G298 (kcal/mol) = -33.02 |
|
|
! Template reaction: R_Recombination
! Flux pairs: C3H4(5217), S(11197); O2(4), S(11197);
! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing
! Total Standard Deviation in ln(k): 11.5401827615
! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: R_Recombination
O2(4)+C3H4(5217)=S(11197) 7.264440e+06 1.598 0.000
|
| 799. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(1.92e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -73.28
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -71.21 |
|
|
! Template reaction: Disproportionation
! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
C3H4(5217)+C4H5(355)=C3H3(4828)+S(26591) 1.920000e+12 0.000 0.000
|
| 800. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
.png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +9.2 | +8.7 | +8.5 | +8.3 |
|---|
Arrhenius(A=(1.63133e+19,'cm^3/(mol*s)'), n=-1.493, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O Total Standard Deviation in ln(k): 7.13613102162
Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination""") |
|
H298 (kcal/mol) = -89.21
S298 (cal/mol*K) = -27.07
G298 (kcal/mol) = -81.14 |
|
|
! Template reaction: R_Recombination
! Flux pairs: C3H4(5217), C3H5(2598); H(5), C3H5(2598);
! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O Total Standard
! Deviation in ln(k): 7.13613102162
! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: R_Recombination
H(5)+C3H4(5217)=C3H5(2598) 1.631332e+19 -1.493 0.000
|
| 801. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
CO_Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 17 used for Y_rad;HCO
Exact match found for rate rule [Y_rad;HCO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: CO_Disproportionation""") |
|
H298 (kcal/mol) = -73.59
S298 (cal/mol*K) = -6.03
G298 (kcal/mol) = -71.79 |
|
|
! Template reaction: CO_Disproportionation
! Flux pairs: C3H4(5217), C3H5(2598); HCO(16), CO(14);
! From training reaction 17 used for Y_rad;HCO
! Exact match found for rate rule [Y_rad;HCO]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: CO_Disproportionation
HCO(16)+C3H4(5217)=CO(14)+C3H5(2598) 2.000000e+13 0.000 0.000
|
| 802. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.3 | +7.5 | +7.5 |
|---|
Arrhenius(A=(8.33299e+10,'cm^3/(mol*s)'), n=0.793, Ea=(-0.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -87.55
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = -84.91 |
|
|
! Template reaction: Disproportionation
! Flux pairs: C3H4(5217), C3H5(2598); HOCO(62), CO2(15);
! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
HOCO(62)+C3H4(5217)=CO2(15)+C3H5(2598) 8.332985e+10 0.793 -0.094
|
| 803. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.29782e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;COpri_Rrad] for rate rule [Y_rad;COpri_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -101.02
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -98.34 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Y_rad;COpri_Rrad] for rate rule [Y_rad;COpri_Orad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
CHO2(63)+C3H4(5217)=CO2(15)+C3H5(2598) 2.297825e+13 0.000 0.000
|
| 804. |
+ ![[CH2][C]=C(5217), MW = 40.06 [CH2][C]=C(5217)](species1/[CH2][C]=C(5217).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 174 used for Y_rad;Cds/H2_d_Crad
Exact match found for rate rule [Y_rad;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -53.61
S298 (cal/mol*K) = -7.70
G298 (kcal/mol) = -51.32 |
|
|
! Template reaction: Disproportionation
! From training reaction 174 used for Y_rad;Cds/H2_d_Crad
! Exact match found for rate rule [Y_rad;Cds/H2_d_Crad]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 4.0
! family: Disproportionation
C2H3(30)+C3H4(5217)=C2H2(24)+C3H5(2598) 4.000000e+13 0.000 0.000
|
| 805. |
![C=C[C]=CO[O](43298), MW = 84.07 C=C[C]=CO[O](43298)](species1/C=C[C]=CO[O](43298).png) |
⇔ |
+ .png) |
1,4_Linear_birad_scission |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +12.7 | +12.7 | +12.7 | +12.7 |
|---|
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission""") |
|
H298 (kcal/mol) = 0.58
S298 (cal/mol*K) = 29.81
G298 (kcal/mol) = -8.30 |
|
|
! Template reaction: 1,4_Linear_birad_scission
! Flux pairs: S(43298), O2(S)(997); S(43298), S(28060);
! Exact match found for rate rule [RJJ]
! Euclidian distance = 0
! family: 1,4_Linear_birad_scission
S(43298)=O2(S)(997)+S(28060) 5.000000e+12 0.000 0.000
|
| 806. |
.png) |
⇔ |
.png) |
intra_H_migration |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.3 | +1.5 | +5.3 | +7.3 |
|---|
Arrhenius(A=(6718.85,'s^-1'), n=2.585, Ea=(45.92,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration""") |
|
H298 (kcal/mol) = -27.04
S298 (cal/mol*K) = -0.90
G298 (kcal/mol) = -26.77 |
|
|
! Template reaction: intra_H_migration
! Flux pairs: CHCHOH(59), CH2CHO(36);
! Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
! Euclidian distance = 1.0
! family: intra_H_migration
CHCHOH(59)=CH2CHO(36) 6.718852e+03 2.585 45.920
|
| 807. |
+ .png) |
⇔ |
.png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(0.46,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2762 OH + C2H2 <=> C2H3O-5 in R_Addition_MultipleBond/training
This reaction matched rate rule [Ct-H_Ct-H;OJ_pri]
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -32.04
S298 (cal/mol*K) = -28.94
G298 (kcal/mol) = -23.42 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: OH(7), CHCHOH(59); C2H2(24), CHCHOH(59);
! Matched reaction 2762 OH + C2H2 <=> C2H3O-5 in R_Addition_MultipleBond/training
! This reaction matched rate rule [Ct-H_Ct-H;OJ_pri]
! family: R_Addition_MultipleBond
OH(7)+C2H2(24)=CHCHOH(59) 1.210000e+12 0.000 0.460
|
| 808. |
+ (48).png) |
⇔ |
.png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.9 | +8.4 | +8.2 | +8.0 |
|---|
Arrhenius(A=(8.15666e+18,'cm^3/(mol*s)'), n=-1.493, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O Total Standard Deviation in ln(k): 7.13613102162
Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O]
Euclidian distance = 0
family: R_Recombination""") |
|
H298 (kcal/mol) = -59.63
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = -51.46 |
|
|
! Template reaction: R_Recombination
! Flux pairs: C2H2O(48), CHCHOH(59); H(5), CHCHOH(59);
! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O Total Standard
! Deviation in ln(k): 7.13613102162
! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O]
! Euclidian distance = 0
! family: R_Recombination
H(5)+C2H2O(48)=CHCHOH(59) 8.156660e+18 -1.493 0.000
|
| 809. |
+ (48).png) |
⇔ |
+ .png) |
H_Abstraction |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.0 | +2.5 | +3.6 | +4.2 |
|---|
Arrhenius(A=(3159.66,'cm^3/(mol*s)'), n=2.302, Ea=(8.568,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;O_rad/OneDeC] + [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/OneDeC]
Euclidian distance = 2.0
family: H_Abstraction""") |
|
H298 (kcal/mol) = -10.26
S298 (cal/mol*K) = -5.59
G298 (kcal/mol) = -8.60 |
|
|
! Template reaction: H_Abstraction
! Estimated using average of templates [X_H;O_rad/OneDeC] + [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/OneDeC]
! Euclidian distance = 2.0
! family: H_Abstraction
HO2(12)+C2H2O(48)=O2(4)+CHCHOH(59) 3.159663e+03 2.302 8.568
|
| 810. |
+ ![[CH]=C=C=C=O(47221), MW = 65.05 [CH]=C=C=C=O(47221)](species1/[CH]=C=C=C=O(47221).png) |
⇔ |
, MW = 97.05 C#CC(=C=O)O[O](49979)](species1/C%23CC(=C=O)O[O](49979).png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.7 | +6.7 |
|---|
Arrhenius(A=(1.21695e+14,'cm^3/(mol*s)'), n=-0.429, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing Total Standard Deviation in ln(k): 11.5401827615
Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination""") |
|
H298 (kcal/mol) = -9.02
S298 (cal/mol*K) = -33.66
G298 (kcal/mol) = 1.02 |
|
|
! Template reaction: R_Recombination
! Flux pairs: S(47221), S(49979); O2(4), S(49979);
! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing Total Standard
! Deviation in ln(k): 11.5401827615
! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: R_Recombination
O2(4)+S(47221)=S(49979) 1.216948e+14 -0.429 0.000
|
| 811. |
![[CH]=C=C=C=O(47221), MW = 65.05 [CH]=C=C=C=O(47221)](species1/[CH]=C=C=C=O(47221).png) |
⇔ |
![O=C=C1[C]=C1(51013), MW = 65.05 O=C=C1[C]=C1(51013)](species1/O=C=C1[C]=C1(51013).png) |
Intra_R_Add_Endocyclic |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -7.5 | +2.5 | +5.8 | +7.5 |
|---|
Arrhenius(A=(1.04034e+12,'s^-1'), n=0.141, Ea=(45.411,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;doublebond_intra;radadd_intra_cdsingleH] + [R3;doublebond_intra;radadd_intra_cdsingle] for rate rule [R3;doublebond_intra;radadd_intra_cdsingleH]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic
Ea raised from 188.2 to 190.0 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 44.99
S298 (cal/mol*K) = -7.48
G298 (kcal/mol) = 47.22 |
|
|
! Template reaction: Intra_R_Add_Endocyclic
! Flux pairs: S(47221), S(51013);
! Estimated using average of templates [Rn;doublebond_intra;radadd_intra_cdsingleH] + [R3;doublebond_intra;radadd_intra_cdsingle] for rate rule
! [R3;doublebond_intra;radadd_intra_cdsingleH]
! Euclidian distance = 1.0
! family: Intra_R_Add_Endocyclic
! Ea raised from 188.2 to 190.0 kJ/mol to match endothermicity of reaction.
S(47221)=S(51013) 1.040342e+12 0.141 45.411
|
| 812. |
+ ![[CH]=C=C=C=O(47221), MW = 65.05 [CH]=C=C=C=O(47221)](species1/[CH]=C=C=C=O(47221).png) |
⇔ |
![[O]OC=C=C=C=O(51137), MW = 97.05 [O]OC=C=C=C=O(51137)](species1/[O]OC=C=C=C=O(51137).png) |
R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.0 | +5.7 | +6.2 |
|---|
Arrhenius(A=(0.690212,'cm^3/(mol*s)'), n=3.73, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R Total Standard Deviation in ln(k): 11.5401827615
Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination""") |
|
H298 (kcal/mol) = -13.56
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -3.75 |
|
|
! Template reaction: R_Recombination
! Flux pairs: S(47221), S(51137); O2(4), S(51137);
! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R Total Standard Deviation in
! ln(k): 11.5401827615
! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: R_Recombination
O2(4)+S(47221)=S(51137) 6.902120e-01 3.730 0.000
|
| 813. |
+ ![[CH]=C=C=C=O(47221), MW = 65.05 [CH]=C=C=C=O(47221)](species1/[CH]=C=C=C=O(47221).png) |
⇔ |
![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.8 | +6.9 |
|---|
Arrhenius(A=(1.29807e+09,'cm^3/(mol*s)'), n=1.068, Ea=(-2.091,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -118.23
S298 (cal/mol*K) = -30.39
G298 (kcal/mol) = -109.17 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: O(6), S(53668); S(47221), S(53668);
! Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad]
! Euclidian distance = 3.0
! family: Birad_R_Recombination
O(6)+S(47221)=S(53668) 1.298065e+09 1.068 -2.091
|
| 814. |
+ ![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
![[O]OC=C=C=C=O(51137), MW = 97.05 [O]OC=C=C=C=O(51137)](species1/[O]OC=C=C=C=O(51137).png) |
Birad_R_Recombination |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.1 | +7.2 | +7.3 |
|---|
Arrhenius(A=(1.23145e+10,'cm^3/(mol*s)'), n=0.968, Ea=(-0.479,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad]
Euclidian distance = 1.0
family: Birad_R_Recombination""") |
|
H298 (kcal/mol) = -14.47
S298 (cal/mol*K) = -30.47
G298 (kcal/mol) = -5.39 |
|
|
! Template reaction: Birad_R_Recombination
! Flux pairs: S(53668), S(51137); O(6), S(51137);
! Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad]
! Euclidian distance = 1.0
! family: Birad_R_Recombination
O(6)+S(53668)=S(51137) 1.231447e+10 0.968 -0.479
|
| 815. |
![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
![O=C=C=C1[CH]O1(53749), MW = 81.05 O=C=C=C1[CH]O1(53749)](species1/O=C=C=C1[CH]O1(53749).png) |
Intra_R_Add_Endocyclic |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -6.8 | +3.0 | +6.3 | +8.0 |
|---|
Arrhenius(A=(1.16685e+13,'s^-1'), n=-0.05, Ea=(45.228,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_H;radadd_intra]
Euclidian distance = 2.23606797749979
family: Intra_R_Add_Endocyclic""") |
|
H298 (kcal/mol) = 17.85
S298 (cal/mol*K) = -12.22
G298 (kcal/mol) = 21.49 |
|
|
! Template reaction: Intra_R_Add_Endocyclic
! Flux pairs: S(53668), S(53749);
! Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_H;radadd_intra]
! Euclidian distance = 2.23606797749979
! family: Intra_R_Add_Endocyclic
S(53668)=S(53749) 1.166848e+13 -0.050 45.228
|
| 816. |
![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
![O=C=C1[C]=CO1(53753), MW = 81.05 O=C=C1[C]=CO1(53753)](species1/O=C=C1[C]=CO1(53753).png) |
Intra_R_Add_Endocyclic |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -7.6 | +2.3 | +5.7 | +7.3 |
|---|
Arrhenius(A=(3.26864e+10,'s^-1'), n=0.516, Ea=(44.581,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4;multiplebond_intra;radadd_intra_O] + [R4;doublebond_intra;radadd_intra] for rate rule [R4;doublebond_intra;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic
Ea raised from 185.8 to 186.5 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 44.40
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = 46.75 |
|
|
! Template reaction: Intra_R_Add_Endocyclic
! Flux pairs: S(53668), S(53753);
! Estimated using average of templates [R4;multiplebond_intra;radadd_intra_O] + [R4;doublebond_intra;radadd_intra] for rate rule
! [R4;doublebond_intra;radadd_intra_O]
! Euclidian distance = 1.0
! family: Intra_R_Add_Endocyclic
! Ea raised from 185.8 to 186.5 kJ/mol to match endothermicity of reaction.
S(53668)=S(53753) 3.268635e+10 0.516 44.581
|
| 817. |
+ .png) |
⇔ |
![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
R_Addition_MultipleBond |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.5 | +7.1 | +7.4 |
|---|
Arrhenius(A=(1.246e+09,'cm^3/(mol*s)'), n=1.429, Ea=(3.987,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Cdd;HJ] for rate rule [Ck_Ca;HJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond""") |
|
H298 (kcal/mol) = -57.17
S298 (cal/mol*K) = -21.97
G298 (kcal/mol) = -50.62 |
|
|
! Template reaction: R_Addition_MultipleBond
! Flux pairs: S(53751), S(53668); H(5), S(53668);
! Estimated using template [Cdd_Cdd;HJ] for rate rule [Ck_Ca;HJ]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: R_Addition_MultipleBond
H(5)+S(53751)=S(53668) 1.246000e+09 1.429 3.987
|
| 818. |
+ ![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;COpri_Rrad] for rate rule [H_rad;COpri_Cdrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -47.04
S298 (cal/mol*K) = -1.64
G298 (kcal/mol) = -46.55 |
|
|
! Template reaction: Disproportionation
! Flux pairs: S(53668), S(53751); H(5), H2(8);
! Estimated using template [H_rad;COpri_Rrad] for rate rule [H_rad;COpri_Cdrad]
! Euclidian distance = 1.0
! family: Disproportionation
H(5)+S(53668)=H2(8)+S(53751) 1.100000e+13 0.000 0.000
|
| 819. |
+ ![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;COpri_Rrad] for rate rule [O_atom_triplet;COpri_Cdrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -45.64
S298 (cal/mol*K) = 0.02
G298 (kcal/mol) = -45.65 |
|
|
! Template reaction: Disproportionation
! Flux pairs: S(53668), S(53751); O(6), OH(7);
! Estimated using template [O_atom_triplet;COpri_Rrad] for rate rule [O_atom_triplet;COpri_Cdrad]
! Euclidian distance = 1.0
! family: Disproportionation
O(6)+S(53668)=OH(7)+S(53751) 2.000000e+13 0.000 4.000
|
| 820. |
+ ![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;COpri_Rrad] for rate rule [O_pri_rad;COpri_Cdrad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -61.60
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = -60.31 |
|
|
! Template reaction: Disproportionation
! Flux pairs: S(53668), S(53751); OH(7), H2O(9);
! Estimated using template [O_pri_rad;COpri_Rrad] for rate rule [O_pri_rad;COpri_Cdrad]
! Euclidian distance = 1.0
! family: Disproportionation
OH(7)+S(53668)=H2O(9)+S(53751) 1.200000e+13 0.000 0.000
|
| 821. |
+ ![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.4 | +6.6 | +6.7 |
|---|
Arrhenius(A=(1.46482e+08,'cm^3/(mol*s)'), n=1.345, Ea=(-0.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Cdrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -29.77
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = -28.49 |
|
|
! Template reaction: Disproportionation
! Flux pairs: S(53668), S(53751); HO2(12), H2O2(13);
! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Cdrad]
! Euclidian distance = 2.0
! family: Disproportionation
HO2(12)+S(53668)=H2O2(13)+S(53751) 1.464815e+08 1.345 -0.800
|
| 822. |
+ ![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.6 | +5.5 | +5.4 |
|---|
Arrhenius(A=(1.18113e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;COpri_Cdrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -47.91
S298 (cal/mol*K) = -7.41
G298 (kcal/mol) = -45.70 |
|
|
! Template reaction: Disproportionation
! Flux pairs: S(53668), S(53751); CH3(20), CH4(3);
! Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;COpri_Cdrad]
! Euclidian distance = 2.0
! family: Disproportionation
CH3(20)+S(53668)=CH4(3)+S(53751) 1.181128e+13 -0.500 0.000
|
| 823. |
+ ![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.1 | +6.2 | +6.2 |
|---|
Arrhenius(A=(6.45964e+12,'cm^3/(mol*s)'), n=-0.14, Ea=(1.2,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Cdrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -49.02
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -47.05 |
|
|
! Template reaction: Disproportionation
! Flux pairs: S(53668), S(53751); HCCO(22), CH2CO(29);
! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Cdrad]
! Euclidian distance = 2.0
! family: Disproportionation
HCCO(22)+S(53668)=CH2CO(29)+S(53751) 6.459636e+12 -0.140 1.200
|
| 824. |
+ ![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +3.4 | +4.0 | +4.3 |
|---|
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(7.848,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;COpri_Rrad] for rate rule [O2b;COpri_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from 0.0 to 32.8 kJ/mol to match endothermicity of reaction.""") |
|
H298 (kcal/mol) = 7.80
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = 7.76 |
|
|
! Template reaction: Disproportionation
! Flux pairs: S(53668), S(53751); O2(4), HO2(12);
! Estimated using template [O2b;COpri_Rrad] for rate rule [O2b;COpri_Cdrad]
! Euclidian distance = 1.0
! Multiplied by reaction path degeneracy 2.0
! family: Disproportionation
! Ea raised from 0.0 to 32.8 kJ/mol to match endothermicity of reaction.
O2(4)+S(53668)=HO2(12)+S(53751) 1.400000e+11 0.000 7.848
|
| 825. |
+ ![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.1 | +6.2 | +6.2 |
|---|
Arrhenius(A=(6.45964e+12,'cm^3/(mol*s)'), n=-0.14, Ea=(1.2,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Cdrad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -34.06
S298 (cal/mol*K) = -6.74
G298 (kcal/mol) = -32.06 |
|
|
! Template reaction: Disproportionation
! Flux pairs: S(53668), S(53751); C3H3(4828), C3H4(5216);
! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Cdrad]
! Euclidian distance = 2.0
! family: Disproportionation
C3H3(4828)+S(53668)=C3H4(5216)+S(53751) 6.459636e+12 -0.140 1.200
|
| 826. |
+ ![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.9 | +5.9 | +6.0 |
|---|
Arrhenius(A=(1.65995e+12,'cm^3/(mol*s)'), n=-0.047, Ea=(1.024,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;COpri_Cdrad]
Euclidian distance = 2.23606797749979
family: Disproportionation""") |
|
H298 (kcal/mol) = -34.85
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = -32.74 |
|
|
! Template reaction: Disproportionation
! Flux pairs: S(53668), S(53751); C3H3(4828), C3H4(2596);
! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;COpri_Cdrad]
! Euclidian distance = 2.23606797749979
! family: Disproportionation
C3H3(4828)+S(53668)=C3H4(2596)+S(53751) 1.659953e+12 -0.047 1.024
|
| 827. |
+ ![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4.03965e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -53.33
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -51.65 |
|
|
! Template reaction: Disproportionation
! Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
CH2(T)(19)+S(53668)=CH3(20)+S(53751) 4.039648e+12 0.000 0.000
|
| 828. |
+ ![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -31.26
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -29.23 |
|
|
! Template reaction: Disproportionation
! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
HCO(16)+S(53668)=CH2O(21)+S(53751) 1.810000e+14 0.000 0.000
|
| 829. |
+ ![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6.30423e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -76.00
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -73.21 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad]
! Euclidian distance = 2.0
! family: Disproportionation
C2H(23)+S(53668)=C2H2(24)+S(53751) 6.304228e+12 0.000 0.000
|
| 830. |
+ ![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.1 | +5.5 | +5.7 |
|---|
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -53.61
S298 (cal/mol*K) = -8.97
G298 (kcal/mol) = -50.94 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
C2H3(30)+S(53668)=C2H4(31)+S(53751) 2.410000e+12 0.000 6.000
|
| 831. |
+ ![[O]C=C=C=C=O(53668), MW = 81.05 [O]C=C=C=C=O(53668)](species1/[O]C=C=C=C=O(53668).png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.4 | +4.7 | +5.1 | +5.3 |
|---|
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cdpri_Rrad] for rate rule [C_rad/H2/Cs;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -43.90
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -40.96 |
|
|
! Template reaction: Disproportionation
! Estimated using template [C_rad/H2/Cs;Cdpri_Rrad] for rate rule [C_rad/H2/Cs;Cdpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
C2H5(33)+S(53668)=C2H6(32)+S(53751) 9.640000e+11 0.000 6.000
|
| 832. |
+ .png) |
⇔ |
+ .png) |
Disproportionation |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.1 | +5.5 | +5.7 |
|---|
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation""") |
|
H298 (kcal/mol) = -54.81
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -52.44 |
|
|
! Template reaction: Disproportionation
! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
! Euclidian distance = 1.0
! family: Disproportionation
S(53668)+C4H5(355)=S(53751)+S(26591) 2.410000e+12 0.000 6.000
|
|
Model 2: Unique Reactions (1353)
| Index | Reaction | Family |
| 6. |
+ +  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +3.2 | +3.0 | +3.0 |
|---|
Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17 |
|
|
! Library reaction: Unclassified
H+H+H2=H2+H2 9.000000e+16 -0.600 0.000
|
| 7. |
+ +  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +4.0 | +3.8 | +3.6 |
|---|
Arrhenius(A=(5.624e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17 |
|
|
! Library reaction: Unclassified
H+H+H2O=H2+H2O 5.624000e+19 -1.250 0.000
|
| 8. |
+ +  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +2.7 | +2.4 | +2.1 |
|---|
Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17 |
|
|
! Library reaction: Unclassified
H+H+CO2=H2+CO2 5.500000e+20 -2.000 0.000
|
| 40. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.9 | +5.3 | +6.4 | +6.9 |
|---|
Arrhenius(A=(1.122e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 15.65
S298 (cal/mol*K) = 21.04
G298 (kcal/mol) = 9.38 |
|
|
! Library reaction: Unclassified
HCO+H2O=CO+H+H2O 1.122000e+18 -1.000 17.000
|
| 43. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -154.58
S298 (cal/mol*K) = -7.04
G298 (kcal/mol) = -152.48 |
|
|
! Library reaction: Unclassified
C+OH=CO+H 5.000000e+13 0.000 0.000
|
| 44. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.6 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -138.15
S298 (cal/mol*K) = -1.08
G298 (kcal/mol) = -137.83 |
|
|
! Library reaction: Unclassified
C+O2=CO+O 5.800000e+13 0.000 0.576
|
| 45. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -23.58
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -22.94 |
|
|
! Library reaction: Unclassified
CH+H=C+H2 1.100000e+14 0.000 0.000
|
| 55. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -91.18
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -90.01 |
|
|
! Library reaction: Unclassified
CH2+O=H+HCO 8.000000e+13 0.000 0.000
|
| 59. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.7 | +6.8 | +6.9 |
|---|
Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -74.76
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -75.36 |
|
|
! Library reaction: Unclassified
CH2+O2=HCO+OH 1.060000e+13 0.000 1.500
|
| 62. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -77.63
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -75.89 |
|
|
! Library reaction: Unclassified
C+CH2=C2H+H 5.000000e+13 0.000 0.000
|
| 65. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -133.00
S298 (cal/mol*K) = -13.68
G298 (kcal/mol) = -128.92 |
|
|
! Library reaction: Unclassified
CH2+CH2=C2H2+H2 3.200000e+13 0.000 0.000
|
| 69. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -188.72
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -187.15 |
|
|
! Library reaction: Unclassified
CH2*+O=CO+H2 1.500000e+13 0.000 0.000
|
| 70. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -100.16
S298 (cal/mol*K) = -2.68
G298 (kcal/mol) = -99.36 |
|
|
! Library reaction: Unclassified
CH2*+O=H+HCO 1.500000e+13 0.000 0.000
|
| 73. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -68.09
S298 (cal/mol*K) = 24.31
G298 (kcal/mol) = -75.33 |
|
|
! Library reaction: Unclassified
CH2*+O2=CO+H+OH 2.800000e+13 0.000 0.000
|
| 74. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -186.96
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = -186.40 |
|
|
! Library reaction: Unclassified
CH2*+O2=CO+H2O 1.200000e+13 0.000 0.000
|
| 98. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -99.76
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = -97.16 |
|
|
! Library reaction: Unclassified
C+CH3=C2H2+H 5.000000e+13 0.000 0.000
|
| 106. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+HCCO=C2H4+CO 5.000000e+13 0.000 0.000
|
| 107. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -35.64
S298 (cal/mol*K) = -8.60
G298 (kcal/mol) = -33.08 |
|
|
! Library reaction: Unclassified
C2H+CH3=C3H3+H 2.410000e+13 0.000 0.000
|
| 143. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -5.31
S298 (cal/mol*K) = 7.74
G298 (kcal/mol) = -7.62 |
|
|
! Library reaction: Unclassified
C2O+H=CH+CO 5.000000e+13 0.000 0.000
|
| 144. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -181.95
S298 (cal/mol*K) = 0.15
G298 (kcal/mol) = -181.99 |
|
|
! Library reaction: Unclassified
C2O+O=CO+CO 5.000000e+13 0.000 0.000
|
| 145. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -79.26
S298 (cal/mol*K) = 22.16
G298 (kcal/mol) = -85.87 |
|
|
! Library reaction: Unclassified
C2O+OH=CO+CO+H 2.000000e+13 0.000 0.000
|
| 146. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -62.84
S298 (cal/mol*K) = 28.11
G298 (kcal/mol) = -71.22 |
|
|
! Library reaction: Unclassified
C2O+O2=CO+CO+O 2.000000e+13 0.000 0.000
|
| 153. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCCO+OH=C2O+H2O 3.000000e+13 0.000 0.000
|
| 160. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.0 | +3.7 | +5.0 | +5.8 |
|---|
Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+OH=H+HCCOH 5.040000e+05 2.300 13.500
|
| 163. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.7 | +6.5 | +6.9 |
|---|
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -19.36
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -19.81 |
|
|
! Library reaction: Unclassified
C2H2+HCO=C2H3+CO 1.000000e+07 2.000 6.000
|
| 164. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.6 | +6.1 | +6.4 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -13.51
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -11.81 |
|
|
! Library reaction: Unclassified
C2H2+CH2=C3H3+H 1.200000e+13 0.000 6.620
|
| 165. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -22.49
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -21.15 |
|
|
! Library reaction: Unclassified
C2H2+CH2*=C3H3+H 2.000000e+13 0.000 0.000
|
| 166. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H+C2H2=C4H2+H 9.600000e+13 0.000 0.000
|
| 167. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.8 | +5.6 | +4.7 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +6.6 | +5.7 | +5.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={Molecule(smiles="C#C"): 2.5, Molecule(smiles="C=C"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H+C2H2(+M)=nC4H3(+M) 8.300e+10 0.899 -0.363
LOW/ 1.240e+31 -4.718 1.871 /
TROE/ 1.000e+00 100 5.61e+03 1.34e+04 /
|
| 168. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.8 | +5.6 | +4.7 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +6.6 | +5.7 | +5.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={Molecule(smiles="C#C"): 2.5, Molecule(smiles="C=C"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H+C2H2(+M)=iC4H3(+M) 8.300e+10 0.899 -0.363
LOW/ 1.240e+31 -4.718 1.871 /
TROE/ 1.000e+00 100 5.61e+03 1.34e+04 /
|
| 169. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +4.3 | +4.6 | +4.7 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+HCCO=C3H3+CO 1.000000e+11 0.000 3.000
|
| 170. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.4 | +3.7 | +4.9 | +5.5 |
|---|
Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13644,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 6.77
S298 (cal/mol*K) = -7.63
G298 (kcal/mol) = 9.04 |
|
|
! Library reaction: Unclassified
C2H2+CH3=H+pC3H4 2.560000e+09 1.100 13.644
|
| 171. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.7 | +1.4 | +3.2 | +4.1 |
|---|
Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22153,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 8.08
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = 10.70 |
|
|
! Library reaction: Unclassified
C2H2+CH3=H+aC3H4 5.140000e+09 0.860 22.153
|
| 172. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.4 | -0.6 | +0.0 | +0.1 |
|---|
Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+CH3=CH3CCH2 4.990000e+22 -4.390 18.850
|
| 174. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.8 | +1.2 | +1.5 | +1.2 |
|---|
Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+CH3=aC3H5 2.680000e+53 -12.820 35.730
|
| 178. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.1 | +6.2 | +6.0 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.1 | +6.2 | +6.2 | +6.0 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7417,'cal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4164,'K'), efficiencies={Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+H2CC(+M)=C4H4(+M) 3.500e+05 2.055 -2.400
LOW/ 1.400e+60 -12.599 7.417 /
TROE/ 9.800e-01 56 580 4.16e+03 /
|
| 179. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+H2CC=C4H6 1.000000e+12 0.000 0.000
|
| 186. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+HCCOH=CH2CO+H 1.000000e+13 0.000 0.000
|
| 191. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -122.50
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -122.27 |
|
|
! Library reaction: Unclassified
C2H3+O=CH3+CO 4.800000e+13 0.000 0.000
|
| 196. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+HO2=CH2CHO+OH 1.000000e+13 0.000 0.000
|
| 199. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+HCO=C2H3CHO 1.800000e+13 0.000 0.000
|
| 201. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +7.4 | +7.1 | +6.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.4 | +7.3 | +6.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(10139.8,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH3(+M)=C3H6(+M) 2.500e+13 0.000 0.000
LOW/ 4.270e+58 -11.940 9.770 /
TROE/ 1.750e-01 1.34e+03 6e+04 1.01e+04 /
|
| 202. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +5.6 | +6.5 | +6.8 |
|---|
Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18618,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH3=H+aC3H5 1.500000e+24 -2.830 18.618
|
| 203. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +4.9 | +5.4 | +5.6 |
|---|
Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+C2H3=C4H4+H 2.000000e+18 -1.680 10.600
|
| 205. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +3.2 | +2.6 | +1.9 |
|---|
Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+C2H3=iC4H5 1.600000e+46 -10.980 18.600
|
| 207. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +5.8 | +6.3 | +6.5 |
|---|
Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13654,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C2H3=H+iC4H5 1.200000e+22 -2.440 13.654
|
| 208. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +4.9 | +5.7 | +6.0 |
|---|
Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C2H3=H+nC4H5 2.400000e+20 -2.040 15.361
|
| 230. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +4.7 | +4.7 | +4.7 |
|---|
Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -20.17
S298 (cal/mol*K) = 7.66
G298 (kcal/mol) = -22.46 |
|
|
! Library reaction: Unclassified
CH3CHO+H=CH4+HCO 5.000000e+10 0.000 0.000
|
| 234. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.6 | +5.4 | +5.8 |
|---|
Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -4.53
S298 (cal/mol*K) = 28.70
G298 (kcal/mol) = -13.08 |
|
|
! Library reaction: Unclassified
CH3CHO+HCO=CH4+CO+HCO 8.000000e+12 0.000 10.400
|
| 236. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -11.4 | +1.1 | +5.2 | +7.3 |
|---|
Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2=CH3+HCO 3.630000e+13 0.000 57.200
|
| 237. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -11.1 | +1.4 | +5.5 | +7.6 |
|---|
Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2=CH3CHO 7.260000e+13 0.000 57.200
|
| 238. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -11.9 | +0.6 | +4.7 | +6.8 |
|---|
Arrhenius(A=(1.21e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2=CH4+CO 1.210000e+13 0.000 57.200
|
| 239. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +5.5 | +6.1 | +6.4 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2+H=CH2OCH+H2 2.000000e+13 0.000 8.300
|
| 240. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.5 | +2.6 | +3.0 | +3.2 |
|---|
Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2+H=C2H3+H2O 5.000000e+09 0.000 5.000
|
| 241. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +3.9 | +4.2 | +4.4 |
|---|
Arrhenius(A=(9.51e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2+H=C2H4+OH 9.510000e+10 0.000 5.000
|
| 242. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.0 | +5.1 | +5.5 | +5.7 |
|---|
Arrhenius(A=(1.91e+12,'cm^3/(mol*s)'), n=0, Ea=(5250,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2+O=CH2OCH+OH 1.910000e+12 0.000 5.250
|
| 243. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.5 | +6.7 | +6.9 |
|---|
Arrhenius(A=(1.78e+13,'cm^3/(mol*s)'), n=0, Ea=(3610,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2+OH=CH2OCH+H2O 1.780000e+13 0.000 3.610
|
| 244. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.4 | +4.3 | +4.7 |
|---|
Arrhenius(A=(1.07e+12,'cm^3/(mol*s)'), n=0, Ea=(11830,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2+CH3=CH2OCH+CH4 1.070000e+12 0.000 11.830
|
| 245. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.6 | +7.0 | +7.7 | +8.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.6 | +8.0 | +8.7 | +9.0 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(3.16e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH+M=CH3+CO+M 3.160e+14 0.000 12.000
|
| 246. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.1 | +4.8 | +4.6 | +4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.1 | +5.8 | +5.6 | +5.5 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH+M=CH2CHO+M 5.000e+09 0.000 0.000
|
| 247. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.4 | +6.8 | +7.2 | +7.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.4 | +7.8 | +8.2 | +8.4 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH+M=CH2CO+H+M 3.000e+13 0.000 8.000
|
| 255. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +5.3 | +6.2 | +6.7 |
|---|
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(8000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -20.64
S298 (cal/mol*K) = 0.27
G298 (kcal/mol) = -20.72 |
|
|
! Library reaction: Unclassified
C2H4+HCO=C2H5+CO 1.000000e+07 2.000 8.000
|
| 256. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -57.58
S298 (cal/mol*K) = -10.57
G298 (kcal/mol) = -54.43 |
|
|
! Library reaction: Unclassified
C2H4+CH=H+aC3H4 3.000000e+13 0.000 0.000
|
| 257. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -58.89
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -56.09 |
|
|
! Library reaction: Unclassified
C2H4+CH=H+pC3H4 3.000000e+13 0.000 0.000
|
| 258. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +6.0 | +6.4 | +6.6 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+CH2=H+aC3H5 2.000000e+13 0.000 6.000
|
| 259. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -33.99
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -33.91 |
|
|
! Library reaction: Unclassified
C2H4+CH2*=CH4+H2CC 5.000000e+13 0.000 0.000
|
| 260. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+CH2*=H+aC3H5 5.000000e+13 0.000 0.000
|
| 263. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H+C2H4=C4H4+H 1.200000e+13 0.000 0.000
|
| 265. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +4.4 | +3.9 | +3.4 |
|---|
Arrhenius(A=(7.93e+38,'cm^3/(mol*s)'), n=-8.47, Ea=(14220,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C2H4=C4H7 7.930000e+38 -8.470 14.220
|
| 266. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.0 | +2.7 | +4.0 | +4.6 |
|---|
Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+HO2=CH2OCH2+OH 2.820000e+12 0.000 17.100
|
| 274. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -13.23
S298 (cal/mol*K) = 28.74
G298 (kcal/mol) = -21.79 |
|
|
! Library reaction: Unclassified
C2H5+HO2=CH2O+CH3+OH 2.400000e+13 0.000 0.000
|
| 276. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.3 | +7.1 | +6.4 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +7.2 | +6.8 | +6.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(4.9e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.8e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5+CH3(+M)=C3H8(+M) 4.900e+14 -0.500 0.000
LOW/ 6.800e+61 -13.420 6.000 /
TROE/ 1.000e+00 1e+03 1.43e+03 5.33e+03 /
|
| 277. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.2 | +7.0 | +6.2 | +5.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.2 | +7.1 | +6.8 | +5.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8984.5,'cal/mol'), T0=(1,'K')), alpha=0.198, T3=(2277.9,'K'), T1=(60000,'K'), T2=(5723.2,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C2H5(+M)=C4H81(+M) 1.500e+13 0.000 0.000
LOW/ 1.550e+56 -11.790 8.985 /
TROE/ 1.980e-01 2.28e+03 6e+04 5.72e+03 /
|
| 278. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +6.6 | +7.1 | +7.2 |
|---|
Arrhenius(A=(3.9e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(19747,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C2H5=CH3+aC3H5 3.900000e+32 -5.220 19.747
|
| 286. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -32.87
S298 (cal/mol*K) = 3.44
G298 (kcal/mol) = -33.90 |
|
|
! Library reaction: Unclassified
C3H3+O=C2H+CH2O 2.000000e+13 0.000 0.000
|
| 287. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +3.9 | +4.1 | +4.2 |
|---|
Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2868,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -84.51
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = -84.82 |
|
|
! Library reaction: Unclassified
C3H3+O2=CH2CO+HCO 3.000000e+10 0.000 2.868
|
| 288. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +5.9 | +5.9 | +5.9 |
|---|
Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -31.50
S298 (cal/mol*K) = 30.95
G298 (kcal/mol) = -40.72 |
|
|
! Library reaction: Unclassified
C3H3+HO2=C2H3+CO+OH 8.000000e+11 0.000 0.000
|
| 293. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+HCCO=C4H4+CO 2.500000e+13 0.000 0.000
|
| 294. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+CH=H+iC4H3 5.000000e+13 0.000 0.000
|
| 295. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+CH2=C4H4+H 5.000000e+13 0.000 0.000
|
| 297. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.3 | +3.2 | +4.0 | +4.0 |
|---|
Arrhenius(A=(6.87e+55,'cm^3/(mol*s)'), n=-12.5, Ea=(42025,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+C3H3=C5H5 6.870000e+55 -12.500 42.025
|
| 298. |
+  |
→ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+C3H3=>C6H5+H 5.000000e+12 0.000 0.000
|
| 299. |
+  |
→ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+C3H3=>C6H6 2.000000e+12 0.000 0.000
|
| 300. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +4.7 | +4.6 | +4.5 |
|---|
Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+C4H4=C6H5CH2 6.530000e+05 1.280 -4.611
|
| 301. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +4.7 | +4.6 | +4.5 |
|---|
Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+C4H6=C6H5CH3+H 6.530000e+05 1.280 -4.611
|
| 303. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.2 | +1.9 | +2.0 | +1.8 |
|---|
Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+aC3H4=CH3CHCH 5.400000e+29 -6.090 16.300
|
| 305. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.7 | +6.3 | +5.5 |
|---|
Arrhenius(A=(1.52e+59,'cm^3/(mol*s)'), n=-13.54, Ea=(26949,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+aC3H4=aC3H5 1.520000e+59 -13.540 26.949
|
| 306. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.5 | +6.9 | +7.1 |
|---|
Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -119.05
S298 (cal/mol*K) = 2.99
G298 (kcal/mol) = -119.94 |
|
|
! Library reaction: Unclassified
O+aC3H4=C2H4+CO 2.000000e+07 1.800 1.000
|
| 309. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.0 | +3.7 | +4.2 | +4.5 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+aC3H4=iC4H7 2.000000e+11 0.000 7.500
|
| 311. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -13.0 | -0.8 | +2.5 | +3.8 |
|---|
Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69250,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
pC3H4=cC3H4 1.200000e+44 -9.920 69.250
|
| 312. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -16.7 | -1.0 | +3.2 | +4.8 |
|---|
Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91117,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 1.31
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 1.66 |
|
|
! Library reaction: Unclassified
pC3H4=aC3H4 5.150000e+60 -13.930 91.117
|
| 313. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.9 | +7.4 | +7.7 |
|---|
Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10079,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 1.31
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 1.66 |
|
|
! Library reaction: Unclassified
H+pC3H4=H+aC3H4 6.270000e+17 -0.910 10.079
|
| 316. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.1 | +4.7 | +4.4 | +3.8 |
|---|
Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+pC3H4=aC3H5 4.910000e+60 -14.370 31.644
|
| 319. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.4 | +6.5 | +6.6 |
|---|
Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+pC3H4=CH3+HCCO 7.300000e+12 0.000 2.250
|
| 320. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.5 | +6.7 | +6.8 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -117.74
S298 (cal/mol*K) = 1.82
G298 (kcal/mol) = -118.29 |
|
|
! Library reaction: Unclassified
O+pC3H4=C2H4+CO 1.000000e+13 0.000 2.250
|
| 324. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.7 | +3.3 | +5.3 | +6.0 |
|---|
Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49594,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
cC3H4=aC3H4 4.890000e+41 -9.170 49.594
|
| 325. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.3 | +8.3 | +8.1 | +7.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.3 | +8.3 | +8.2 | +7.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+aC3H5(+M)=C3H6(+M) 2.000e+14 0.000 0.000
LOW/ 1.330e+60 -12.000 5.968 /
TROE/ 2.000e-02 1.1e+03 1.1e+03 6.86e+03 /
|
| 326. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+aC3H5=H2+aC3H4 1.800000e+13 0.000 0.000
|
| 327. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+aC3H5=C2H3CHO+H 6.000000e+13 0.000 0.000
|
| 328. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.5 | +4.6 | +5.8 | +6.3 |
|---|
Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+aC3H5=C2H3CHO+H+H 4.200000e+32 -5.160 30.126
|
| 329. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+aC3H5=H2O+aC3H4 6.000000e+12 0.000 0.000
|
| 330. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.9 | +0.6 | +2.0 | +2.6 |
|---|
Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(22428,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+aC3H5=HO2+aC3H4 4.990000e+15 -1.400 22.428
|
| 331. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.4 | +1.6 | +2.9 | +3.5 |
|---|
Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+aC3H5=CH2O+CH3CO 1.190000e+15 -1.010 20.128
|
| 332. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.8 | +1.0 | +2.6 | +3.4 |
|---|
Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+aC3H5=C2H3CHO+OH 1.820000e+13 -0.410 22.859
|
| 333. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.4 | +6.4 | +6.4 |
|---|
Arrhenius(A=(2.66e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+aC3H5=C3H6+O2 2.660000e+12 0.000 0.000
|
| 334. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+aC3H5=C2H3+CH2O+OH 6.600000e+12 0.000 0.000
|
| 335. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+aC3H5=C3H6+CO 6.000000e+13 0.000 0.000
|
| 336. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.3 | +7.1 | +6.7 | +6.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +7.1 | +6.9 | +6.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118.4,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+aC3H5(+M)=C4H81(+M) 1.000e+14 -0.320 -0.262
LOW/ 3.910e+60 -12.810 6.250 /
TROE/ 1.040e-01 1.61e+03 6e+04 6.12e+03 /
|
| 337. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.5 | +5.5 | +5.4 |
|---|
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-131,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+aC3H5=CH4+aC3H4 3.000000e+12 -0.320 -0.131
|
| 338. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.3 | -2.0 | +1.1 | +2.1 |
|---|
Arrhenius(A=(7.06e+56,'s^-1'), n=-14.08, Ea=(75868,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
aC3H5=CH3CCH2 7.060000e+56 -14.080 75.868
|
| 339. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -15.5 | -3.4 | -0.3 | +0.7 |
|---|
Arrhenius(A=(5e+51,'s^-1'), n=-13.02, Ea=(73300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
aC3H5=CH3CHCH 5.000000e+51 -13.020 73.300
|
| 340. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +3.4 | +3.2 | +2.9 |
|---|
Arrhenius(A=(8.38e+30,'cm^3/(mol*s)'), n=-6.242, Ea=(12824,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+aC3H5=lC5H7 8.380000e+30 -6.242 12.824
|
| 343. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CCH2+O=CH2CO+CH3 6.000000e+13 0.000 0.000
|
| 344. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CCH2+OH=CH2CO+CH3+H 5.000000e+12 0.000 0.000
|
| 345. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CCH2+O2=CH2O+CH3CO 1.000000e+11 0.000 0.000
|
| 346. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CCH2+HO2=CH2CO+CH3+OH 2.000000e+13 0.000 0.000
|
| 347. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CCH2+HCO=C3H6+CO 9.000000e+13 0.000 0.000
|
| 349. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CH3CCH2=iC4H8 2.000000e+13 0.000 0.000
|
| 351. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCH+O=C2H4+HCO 6.000000e+13 0.000 0.000
|
| 352. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCH+OH=C2H4+H+HCO 5.000000e+12 0.000 0.000
|
| 353. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCH+O2=CH3CHO+HCO 1.000000e+11 0.000 0.000
|
| 354. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCH+HO2=C2H4+HCO+OH 2.000000e+13 0.000 0.000
|
| 355. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCH+HCO=C3H6+CO 9.000000e+13 0.000 0.000
|
| 357. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.6 | +5.8 | +5.2 | +4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.7 | +6.2 | +5.8 | +5.3 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+H(+M)=nC3H7(+M) 1.330e+13 0.000 3.261
LOW/ 6.260e+38 -6.660 7.000 /
TROE/ 1.000e+00 1e+03 1.31e+03 4.81e+04 /
|
| 358. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.4 | +6.5 | +5.9 | +5.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.4 | +6.7 | +6.4 | +5.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+H(+M)=iC3H7(+M) 1.330e+13 0.000 1.560
LOW/ 8.700e+42 -7.500 4.722 /
TROE/ 1.000e+00 1e+03 645 6.84e+03 /
|
| 359. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.3 | +6.7 | +6.8 |
|---|
Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+H=C2H4+CH3 8.000000e+21 -2.390 11.180
|
| 360. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.2 | +6.8 | +7.2 |
|---|
Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+H=H2+aC3H5 1.730000e+05 2.500 2.490
|
| 361. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.1 | +5.0 | +6.1 | +6.8 |
|---|
Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2.5, Ea=(9790,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+H=CH3CCH2+H2 4.000000e+05 2.500 9.790
|
| 362. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +4.7 | +6.1 | +6.8 |
|---|
Arrhenius(A=(804000,'cm^3/(mol*s)'), n=2.5, Ea=(12283,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+H=CH3CHCH+H2 8.040000e+05 2.500 12.283
|
| 363. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.8 | +7.1 | +7.3 |
|---|
Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+O=CH2CO+CH3+H 8.000000e+07 1.650 0.327
|
| 364. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.5 | +6.8 | +7.0 |
|---|
Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+O=C2H3CHO+H+H 4.000000e+07 1.650 0.327
|
| 365. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.7 | +6.9 | +7.1 |
|---|
Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+O=C2H5+HCO 3.500000e+07 1.650 -0.972
|
| 366. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.1 | +6.6 | +6.9 |
|---|
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+O=OH+aC3H5 1.800000e+11 0.700 5.880
|
| 367. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +5.2 | +5.9 | +6.3 |
|---|
Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0.7, Ea=(7630,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+O=CH3CCH2+OH 6.000000e+10 0.700 7.630
|
| 368. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +5.2 | +6.0 | +6.4 |
|---|
Arrhenius(A=(1.21e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8960,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+O=CH3CHCH+OH 1.210000e+11 0.700 8.960
|
| 369. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.6 | +6.9 | +7.1 |
|---|
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+OH=H2O+aC3H5 3.100000e+06 2.000 -0.298
|
| 370. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.7 | +6.2 | +6.5 |
|---|
Arrhenius(A=(1.1e+06,'cm^3/(mol*s)'), n=2, Ea=(1450,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+OH=CH3CCH2+H2O 1.100000e+06 2.000 1.450
|
| 371. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +5.7 | +6.3 | +6.6 |
|---|
Arrhenius(A=(2.14e+06,'cm^3/(mol*s)'), n=2, Ea=(2778,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+OH=CH3CHCH+H2O 2.140000e+06 2.000 2.778
|
| 372. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.1 | +2.7 | +4.2 | +5.0 |
|---|
Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+HO2=H2O2+aC3H5 9.600000e+03 2.600 13.910
|
| 373. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +3.6 | +4.6 | +5.3 |
|---|
Arrhenius(A=(2.2,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+CH3=CH4+aC3H5 2.200000e+00 3.500 5.675
|
| 374. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.7 | +1.9 | +3.3 | +4.2 |
|---|
Arrhenius(A=(0.84,'cm^3/(mol*s)'), n=3.5, Ea=(11660,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+CH3=CH3CCH2+CH4 8.400000e-01 3.500 11.660
|
| 375. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.0 | +1.8 | +3.4 | +4.3 |
|---|
Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.5, Ea=(12848,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+CH3=CH3CHCH+CH4 1.350000e+00 3.500 12.848
|
| 376. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +4.8 | +5.1 | +5.3 |
|---|
Arrhenius(A=(7.23e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C3H6=C4H6+CH3 7.230000e+11 0.000 5.000
|
| 377. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.2 | +2.9 | +4.0 | +4.5 |
|---|
Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0, Ea=(14200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+HO2=CH3CHOCH2+OH 1.090000e+12 0.000 14.200
|
| 378. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +5.1 | +5.6 | +5.9 |
|---|
Arrhenius(A=(1.08e+11,'cm^3/(mol*s)'), n=0.454, Ea=(5820,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3CHO+H=C2H4+HCO 1.080000e+11 0.454 5.820
|
| 379. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.7 | +7.0 | +7.1 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3CHO+O=C2H3+CO+OH 3.000000e+13 0.000 3.540
|
| 380. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.6 | +7.0 | +7.2 |
|---|
Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(220,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3CHO+O=CH2CO+CH2O 1.900000e+07 1.800 0.220
|
| 381. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.2 | +7.3 | +7.5 |
|---|
Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3CHO+OH=C2H3+CO+H2O 3.430000e+09 1.180 -0.447
|
| 382. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +4.9 | +5.7 | +6.1 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3CHO+CH3=CH2CHCO+CH4 2.000000e+13 0.000 11.000
|
| 383. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.9 | +5.6 | +5.8 |
|---|
Arrhenius(A=(2.8e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(14720,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C2H3CHO=C4H6+HCO 2.800000e+21 -2.440 14.720
|
| 384. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +8.1 | +10.1 | +11.0 |
|---|
Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(27000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 27.92
S298 (cal/mol*K) = 38.72
G298 (kcal/mol) = 16.38 |
|
|
! Library reaction: Unclassified
CH2CHCO=C2H3+CO 1.000000e+14 0.000 27.000
|
| 385. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CHCO+H=C2H3CHO 1.000000e+14 0.000 0.000
|
| 386. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -11.3 | +1.5 | +5.7 | +7.9 |
|---|
Arrhenius(A=(1.84e+14,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOCH2=CH3CH2CHO 1.840000e+14 0.000 58.500
|
| 387. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -12.2 | +0.6 | +4.9 | +7.0 |
|---|
Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOCH2=C2H5+HCO 2.450000e+13 0.000 58.500
|
| 388. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -12.3 | +0.5 | +4.8 | +7.0 |
|---|
Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOCH2=CH2CHO+CH3 2.450000e+13 0.000 58.800
|
| 389. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -12.2 | +0.9 | +5.3 | +7.5 |
|---|
Arrhenius(A=(1.01e+14,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOCH2=CH3COCH3 1.010000e+14 0.000 59.900
|
| 390. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -12.5 | +0.6 | +4.9 | +7.1 |
|---|
Arrhenius(A=(4.54e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOCH2=CH3+CH3CO 4.540000e+13 0.000 59.900
|
| 391. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +7.2 | +6.4 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.3 | +6.9 | +6.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC3H7(+M)=C3H8(+M) 2.400e+13 0.000 0.000
LOW/ 1.700e+58 -12.080 11.264 /
TROE/ 6.490e-01 1.21e+03 1.21e+03 1.34e+04 /
|
| 392. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.8 | +7.3 | +7.4 |
|---|
Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC3H7=C2H5+CH3 1.400000e+28 -3.940 15.916
|
| 393. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC3H7=C3H6+H2 3.200000e+12 0.000 0.000
|
| 394. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC3H7=CH3+CH3CHO 9.600000e+13 0.000 0.000
|
| 395. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+iC3H7=C3H6+H2O 2.400000e+13 0.000 0.000
|
| 396. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +5.1 | +5.1 | +5.1 |
|---|
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+iC3H7=C3H6+HO2 1.300000e+11 0.000 0.000
|
| 397. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC3H7=CH3+CH3CHO+OH 2.400000e+13 0.000 0.000
|
| 398. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.1 | +8.1 | +8.1 | +8.1 |
|---|
Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+iC3H7=C3H8+CO 1.200000e+14 0.000 0.000
|
| 399. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.3 | +6.2 | +6.1 |
|---|
Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+iC3H7=C3H6+CH4 2.200000e+14 -0.680 0.000
|
| 400. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.5 | +7.2 | +6.4 | +5.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.6 | +7.5 | +6.9 | +6.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC3H7(+M)=C3H8(+M) 3.600e+13 0.000 0.000
LOW/ 3.010e+48 -9.320 5.834 /
TROE/ 4.980e-01 1.31e+03 1.31e+03 5e+04 /
|
| 401. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +7.1 | +7.5 | +7.6 |
|---|
Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC3H7=C2H5+CH3 3.700000e+24 -2.920 12.505
|
| 402. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC3H7=C3H6+H2 1.800000e+12 0.000 0.000
|
| 403. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+nC3H7=C2H5+CH2O 9.600000e+13 0.000 0.000
|
| 404. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+nC3H7=C3H6+H2O 2.400000e+13 0.000 0.000
|
| 405. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+nC3H7=C3H6+HO2 9.000000e+10 0.000 0.000
|
| 406. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+nC3H7=C2H5+CH2O+OH 2.400000e+13 0.000 0.000
|
| 407. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+nC3H7=C3H8+CO 6.000000e+13 0.000 0.000
|
| 408. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+nC3H7=C3H6+CH4 1.100000e+13 0.000 0.000
|
| 409. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.0 | +6.3 | +7.2 | +7.8 |
|---|
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+H=H2+nC3H7 1.300000e+06 2.540 6.756
|
| 410. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.3 | +7.1 | +7.5 |
|---|
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+H=H2+iC3H7 1.300000e+06 2.400 4.471
|
| 411. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.5 | +7.2 | +7.7 |
|---|
Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+O=OH+nC3H7 1.900000e+05 2.680 3.716
|
| 412. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +6.3 | +7.0 | +7.4 |
|---|
Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.71, Ea=(2106,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+O=OH+iC3H7 4.760000e+04 2.710 2.106
|
| 413. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +5.0 | +5.5 | +5.9 |
|---|
Arrhenius(A=(1400,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+OH=H2O+nC3H7 1.400000e+03 2.660 0.527
|
| 414. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +5.5 | +6.0 | +6.3 |
|---|
Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2.39, Ea=(393,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+OH=H2O+iC3H7 2.700000e+04 2.390 0.393
|
| 415. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.7 | -3.5 | +0.2 | +2.0 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+O2=HO2+nC3H7 4.000000e+13 0.000 50.930
|
| 416. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -13.2 | -2.8 | +0.7 | +2.4 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+O2=HO2+iC3H7 4.000000e+13 0.000 47.590
|
| 417. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.6 | +2.7 | +4.4 | +5.3 |
|---|
Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+HO2=H2O2+nC3H7 4.760000e+04 2.550 16.490
|
| 418. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.1 | +2.7 | +4.2 | +5.0 |
|---|
Arrhenius(A=(9640,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+HO2=H2O2+iC3H7 9.640000e+03 2.600 13.910
|
| 419. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.3 | +4.5 | +5.2 |
|---|
Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+CH3=CH4+nC3H7 9.030000e-01 3.650 7.153
|
| 420. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +3.4 | +4.4 | +5.0 |
|---|
Arrhenius(A=(1.51,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+CH3=CH4+iC3H7 1.510000e+00 3.460 5.480
|
| 421. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.5 | +6.1 | +5.6 |
|---|
Arrhenius(A=(1.1e+42,'cm^3/(mol*s)'), n=-8.72, Ea=(15300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H2+H=nC4H3 1.100000e+42 -8.720 15.300
|
| 422. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.9 | +6.8 | +6.6 |
|---|
Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H2+H=iC4H3 1.100000e+30 -4.920 10.800
|
| 423. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-410,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H2+OH=H+H2C4O 6.600000e+12 0.000 -0.410
|
| 424. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H+C4H2=C6H2+H 9.600000e+13 0.000 0.000
|
| 425. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.1 | +6.2 | +5.5 |
|---|
Arrhenius(A=(4.5e+37,'cm^3/(mol*s)'), n=-7.68, Ea=(7100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H+C4H2=C6H3 4.500000e+37 -7.680 7.100
|
| 426. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +7.0 | +7.3 | +7.4 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+H2C4O=C2H2+HCCO 5.000000e+13 0.000 3.000
|
| 427. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.6 | +7.1 | +7.4 |
|---|
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H2C4O+OH=CH2CO+HCCO 1.000000e+07 2.000 2.000
|
| 428. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.2 | +3.6 | +5.7 | +6.5 |
|---|
Arrhenius(A=(4.1e+43,'s^-1'), n=-9.49, Ea=(53000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
nC4H3=iC4H3 4.100000e+43 -9.490 53.000
|
| 429. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +7.0 | +7.5 | +7.7 |
|---|
Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC4H3=H+iC4H3 2.500000e+20 -1.670 10.800
|
| 430. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +7.6 | +7.7 | +7.7 |
|---|
Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10014,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC4H3=C2H2+H2CC 6.300000e+25 -3.340 10.014
|
| 431. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.7 | +6.8 | +6.0 |
|---|
Arrhenius(A=(2e+47,'cm^3/(mol*s)'), n=-10.26, Ea=(13070,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC4H3=C4H4 2.000000e+47 -10.260 13.070
|
| 432. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC4H3=C4H2+H2 3.000000e+13 0.000 0.000
|
| 433. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+nC4H3=C4H2+H2O 2.000000e+12 0.000 0.000
|
| 434. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.4 | +5.1 | +5.4 |
|---|
Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=-0.56, Ea=(10600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+nC4H3=H+l-C6H4 2.500000e+14 -0.560 10.600
|
| 435. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +4.8 | +4.0 | +2.9 |
|---|
Arrhenius(A=(9.6e+70,'cm^3/(mol*s)'), n=-17.77, Ea=(31300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+nC4H3=C6H5 9.600000e+70 -17.770 31.300
|
| 436. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +4.2 | +4.7 | +4.5 |
|---|
Arrhenius(A=(6.9e+46,'cm^3/(mol*s)'), n=-10.01, Ea=(30100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+nC4H3=H+o-C6H4 6.900000e+46 -10.010 30.100
|
| 437. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +7.4 | +7.8 | +7.9 |
|---|
Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H3=C2H2+H2CC 2.800000e+23 -2.550 10.780
|
| 438. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.1 | +6.5 |
|---|
Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H3=C4H4 3.400000e+43 -9.010 12.120
|
| 439. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H3=C4H2+H2 6.000000e+13 0.000 0.000
|
| 440. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+iC4H3=C4H2+H2O 4.000000e+12 0.000 0.000
|
| 441. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +5.5 | +5.2 | +5.0 |
|---|
Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+iC4H3=CH2CO+HCCO 7.860000e+16 -1.800 0.000
|
| 443. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.1 | +5.3 | +4.4 |
|---|
Arrhenius(A=(4.9e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(17700,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H4+H=iC4H5 4.900000e+51 -11.920 17.700
|
| 444. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +4.7 | +6.1 | +6.8 |
|---|
Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H4+H=H2+nC4H3 6.650000e+05 2.530 12.240
|
| 445. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +5.1 | +6.2 | +6.9 |
|---|
Arrhenius(A=(333000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H4+H=H2+iC4H3 3.330000e+05 2.530 9.240
|
| 446. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +6.7 | +7.3 | +7.7 |
|---|
Arrhenius(A=(3.1e+07,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H4+OH=H2O+nC4H3 3.100000e+07 2.000 3.430
|
| 447. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +7.1 | +7.5 | +7.7 |
|---|
Arrhenius(A=(1.55e+07,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H4+OH=H2O+iC4H3 1.550000e+07 2.000 0.430
|
| 448. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.3 | +7.5 | +7.7 |
|---|
Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H4+O=C3H3+HCO 6.000000e+08 1.450 -0.860
|
| 449. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H+C4H4=H+l-C6H4 1.200000e+13 0.000 0.000
|
| 450. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.2 | +3.6 | +4.9 | +5.0 |
|---|
Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
nC4H5=iC4H5 1.500000e+67 -16.890 59.100
|
| 451. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +6.6 | +7.3 | +7.5 |
|---|
Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC4H5=H+iC4H5 3.100000e+26 -3.350 17.423
|
| 455. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+nC4H5=C2H3+CH2CO+OH 6.600000e+12 0.000 0.000
|
| 458. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+nC4H5=CH2CHCHCHO+O 3.000000e+11 0.290 0.011
|
| 459. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+nC4H5=C2H3CHO+HCO 9.200000e+16 -1.390 1.010
|
| 460. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +5.0 | +5.2 | +5.2 |
|---|
Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-1.33, Ea=(5400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+nC4H5=C6H6+H 1.600000e+16 -1.330 5.400
|
| 461. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.9 | +3.3 | +4.2 | +5.0 |
|---|
Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3611,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+nC4H5=C6H6+H2 1.840000e-13 7.070 -3.611
|
| 462. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H5=C4H4+H2 3.000000e+13 0.000 0.000
|
| 463. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.0 | +7.1 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H5=C3H3+CH3 2.000000e+13 0.000 2.000
|
| 464. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+iC4H5=C4H4+H2O 4.000000e+12 0.000 0.000
|
| 465. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+iC4H5=C4H6+CO 5.000000e+12 0.000 0.000
|
| 466. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC4H5=C4H6+O2 6.000000e+11 0.000 0.000
|
| 467. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC4H5=C2H3+CH2CO+OH 6.600000e+12 0.000 0.000
|
| 468. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.2 | +4.2 | +4.1 |
|---|
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H2O2+iC4H5=C4H6+HO2 1.210000e+10 0.000 -0.596
|
| 469. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +3.8 | +4.0 | +4.1 |
|---|
Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+iC4H5=CH2CHO+CH2CO 2.160000e+10 0.000 2.500
|
| 470. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.2 | +3.6 | +4.9 | +5.0 |
|---|
Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H5-2=iC4H5 1.500000e+67 -16.890 59.100
|
| 471. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +6.6 | +7.3 | +7.5 |
|---|
Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H5=C4H5-2+H 3.100000e+26 -3.350 17.423
|
| 472. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +5.9 | +5.9 | +5.9 |
|---|
Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H5-2+HO2=C2H2+CH3CO+OH 8.000000e+11 0.000 0.000
|
| 473. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +3.8 | +4.0 | +4.1 |
|---|
Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H5-2+O2=CH2CO+CH3CO 2.160000e+10 0.000 2.500
|
| 474. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.2 | +3.2 | +5.1 | +6.0 |
|---|
Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+C4H5-2=C6H6+H 5.000000e+14 0.000 25.000
|
| 475. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.2 | +3.2 | +5.1 | +6.0 |
|---|
Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+C4H5-2=C5H6+CH3 5.000000e+14 0.000 25.000
|
| 476. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -29.3 | -6.6 | +0.5 | +3.8 |
|---|
Arrhenius(A=(5.7e+36,'s^-1'), n=-6.27, Ea=(112353,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6=H+iC4H5 5.700000e+36 -6.270 112.353
|
| 478. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -26.0 | -5.3 | +1.6 | +5.0 |
|---|
Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6=C4H4+H2 2.500000e+15 0.000 94.700
|
| 480. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.6 | +5.4 | +6.5 | +7.2 |
|---|
Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+H=H2+iC4H5 6.650000e+05 2.530 9.240
|
| 481. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.0 | +6.4 | +7.2 | +7.5 |
|---|
Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21647,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+H=C2H3+C2H4 1.460000e+30 -4.340 21.647
|
| 482. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +4.8 | +5.3 | +5.5 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+H=CH3+pC3H4 2.000000e+12 0.000 7.000
|
| 483. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +4.8 | +5.3 | +5.5 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+H=CH3+aC3H4 2.000000e+12 0.000 7.000
|
| 485. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +5.8 | +6.4 | +6.7 |
|---|
Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+O=OH+iC4H5 7.500000e+06 1.900 3.740
|
| 486. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.7 | +6.9 | +7.1 |
|---|
Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+O=CH3CHCHCO+H 1.500000e+08 1.450 -0.860
|
| 487. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.2 | +7.4 | +7.5 |
|---|
Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+O=CH2CHCHCHO+H 4.500000e+08 1.450 -0.860
|
| 489. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.4 | +6.8 | +7.0 |
|---|
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+OH=H2O+iC4H5 3.100000e+06 2.000 0.430
|
| 490. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.0 | +3.0 | +4.0 | +4.5 |
|---|
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+HO2=C4H6O25+OH 1.200000e+12 0.000 14.000
|
| 491. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.6 | +3.6 | +4.6 | +5.2 |
|---|
Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+HO2=C2H3CHOCH2+OH 4.800000e+12 0.000 14.000
|
| 493. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.7 | +3.7 | +5.1 | +5.8 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+CH3=CH4+iC4H5 1.000000e+14 0.000 19.800
|
| 494. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.3 | +2.7 | +4.4 | +5.2 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C4H6=C2H4+nC4H5 5.000000e+13 0.000 22.800
|
| 495. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.3 | +3.1 | +4.5 | +5.2 |
|---|
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C4H6=C2H4+iC4H5 2.500000e+13 0.000 19.800
|
| 497. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.8 | +2.4 | +3.9 | +4.6 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+C4H6=aC3H4+iC4H5 5.000000e+12 0.000 19.500
|
| 498. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.8 | +2.1 | +3.7 | +4.5 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+aC3H5=C3H6+nC4H5 1.000000e+13 0.000 22.500
|
| 499. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.8 | +2.4 | +3.9 | +4.6 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+aC3H5=C3H6+iC4H5 5.000000e+12 0.000 19.500
|
| 500. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +5.0 | +5.3 | +5.4 |
|---|
Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3240,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C4H6=C6H6+H+H2 5.620000e+11 0.000 3.240
|
| 501. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -24.9 | -4.6 | +2.1 | +5.5 |
|---|
Arrhenius(A=(4.2e+15,'s^-1'), n=0, Ea=(92600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612=H+iC4H5 4.200000e+15 0.000 92.600
|
| 502. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+H=C4H6+H 2.000000e+13 0.000 4.000
|
| 503. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.2 | +6.8 | +7.2 |
|---|
Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+H=H2+iC4H5 1.700000e+05 2.500 2.490
|
| 504. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.0 | +7.1 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+H=CH3+aC3H4 2.000000e+13 0.000 2.000
|
| 505. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.0 | +7.1 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+H=CH3+pC3H4 2.000000e+13 0.000 2.000
|
| 506. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.2 | +3.8 | +5.1 | +5.8 |
|---|
Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+CH3=CH4+iC4H5 7.000000e+13 0.000 18.500
|
| 507. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +7.0 | +7.3 | +7.5 |
|---|
Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+O=C2H4+CH2CO 1.200000e+08 1.650 0.327
|
| 508. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.1 | +6.6 | +6.9 |
|---|
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+O=OH+iC4H5 1.800000e+11 0.700 5.880
|
| 509. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.6 | +6.9 | +7.1 |
|---|
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+OH=H2O+iC4H5 3.100000e+06 2.000 -0.298
|
| 510. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.9 | -0.7 | +4.0 | +6.4 |
|---|
Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612=C4H6 3.000000e+13 0.000 65.000
|
| 511. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.9 | -0.7 | +4.0 | +6.4 |
|---|
Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6-2=C4H6 3.000000e+13 0.000 65.000
|
| 512. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -15.8 | -1.2 | +3.7 | +6.2 |
|---|
Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6-2=C4H612 3.000000e+13 0.000 67.000
|
| 513. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6-2+H=C4H612+H 2.000000e+13 0.000 4.000
|
| 514. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.5 | +7.1 | +7.5 |
|---|
Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6-2+H=C4H5-2+H2 3.400000e+05 2.500 2.490
|
| 515. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.7 | +7.2 | +7.6 |
|---|
Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6-2+H=CH3+pC3H4 2.600000e+05 2.500 1.000
|
| 516. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -22.5 | -3.4 | +3.0 | +6.2 |
|---|
Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(87300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6-2=C4H5-2+H 5.000000e+15 0.000 87.300
|
| 517. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.1 | +4.1 | +5.5 | +6.1 |
|---|
Arrhenius(A=(1.4e+14,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6-2+CH3=C4H5-2+CH4 1.400000e+14 0.000 18.500
|
| 518. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -7.8 | +3.2 | +6.9 | +8.8 |
|---|
Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3CHOCH2=C4H6O23 2.000000e+14 0.000 50.600
|
| 519. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -8.3 | +2.5 | +6.1 | +7.9 |
|---|
Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6O23=CH3CHCHCHO 1.950000e+13 0.000 49.400
|
| 520. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.5 | +0.6 | +5.7 | +8.2 |
|---|
Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 17.99
S298 (cal/mol*K) = 42.29
G298 (kcal/mol) = 5.39 |
|
|
! Library reaction: Unclassified
C4H6O23=C2H4+CH2CO 5.750000e+15 0.000 69.300
|
| 521. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -17.1 | -0.6 | +5.0 | +7.7 |
|---|
Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6O23=C2H2+CH2OCH2 1.000000e+16 0.000 75.800
|
| 522. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -8.5 | +2.1 | +5.7 | +7.4 |
|---|
Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 17.71
S298 (cal/mol*K) = 27.17
G298 (kcal/mol) = 9.61 |
|
|
! Library reaction: Unclassified
C4H6O25=C4H4O+H2 5.300000e+12 0.000 48.500
|
| 523. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -18.6 | -1.7 | +4.0 | +6.8 |
|---|
Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 26.19
S298 (cal/mol*K) = 42.71
G298 (kcal/mol) = 13.46 |
|
|
! Library reaction: Unclassified
C4H4O=CO+pC3H4 1.780000e+15 0.000 77.500
|
| 524. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -19.2 | -2.2 | +3.4 | +6.2 |
|---|
Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 50.98
S298 (cal/mol*K) = 41.95
G298 (kcal/mol) = 38.48 |
|
|
! Library reaction: Unclassified
C4H4O=C2H2+CH2CO 5.010000e+14 0.000 77.500
|
| 525. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -15.6 | -0.5 | +4.5 | +7.1 |
|---|
Arrhenius(A=(3.9e+14,'s^-1'), n=0, Ea=(69000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCHCHO=C3H6+CO 3.900000e+14 0.000 69.000
|
| 526. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.2 | +6.8 | +7.2 |
|---|
Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCHCHO+H=CH2CHCHCHO+H2 1.700000e+05 2.500 2.490
|
| 527. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +6.0 | +6.6 | +7.0 |
|---|
Arrhenius(A=(100000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCHCHO+H=CH3CHCHCO+H2 1.000000e+05 2.500 2.490
|
| 528. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +6.0 | +6.4 | +6.5 |
|---|
Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCHCHO+H=C2H3CHO+CH3 4.000000e+21 -2.390 11.180
|
| 529. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +6.0 | +6.4 | +6.5 |
|---|
Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCHCHO+H=C3H6+HCO 4.000000e+21 -2.390 11.180
|
| 530. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +3.6 | +4.6 | +5.3 |
|---|
Arrhenius(A=(2.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CH3CHCHCHO=CH2CHCHCHO+CH4 2.100000e+00 3.500 5.675
|
| 531. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +3.3 | +4.3 | +5.0 |
|---|
Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CH3CHCHCHO=CH3CHCHCO+CH4 1.100000e+00 3.500 5.675
|
| 532. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +3.8 | +4.8 | +5.4 |
|---|
Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH3CHCHCHO=C2H4+CH2CHCHCHO 2.210000e+00 3.500 4.682
|
| 533. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.4 | +3.5 | +4.5 | +5.1 |
|---|
Arrhenius(A=(1.11,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH3CHCHCHO=C2H4+CH3CHCHCO 1.110000e+00 3.500 4.682
|
| 534. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +7.4 | +9.6 | +10.7 |
|---|
Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCHCO=CH3CHCH+CO 1.000000e+14 0.000 30.000
|
| 535. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCHCO+H=CH3CHCHCHO 1.000000e+14 0.000 0.000
|
| 536. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +8.5 | +10.4 | +11.3 |
|---|
Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CHCHCHO=CO+aC3H5 1.000000e+14 0.000 25.000
|
| 537. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CHCHCHO+H=CH3CHCHCHO 1.000000e+14 0.000 0.000
|
| 538. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.5 | +5.1 | +6.8 | +7.1 |
|---|
Arrhenius(A=(2.48e+53,'s^-1'), n=-12.3, Ea=(52000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7=C4H6+H 2.480000e+53 -12.300 52.000
|
| 539. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.5 | +7.2 | +6.4 | +5.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.6 | +7.5 | +6.9 | +6.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7+H(+M)=C4H81(+M) 3.600e+13 0.000 0.000
LOW/ 3.010e+48 -9.320 5.834 /
TROE/ 4.980e-01 1.31e+03 1.31e+03 5e+04 /
|
| 540. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +6.9 | +7.3 | +7.5 |
|---|
Arrhenius(A=(2e+21,'cm^3/(mol*s)'), n=-2, Ea=(11000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7+H=CH3+aC3H5 2.000000e+21 -2.000 11.000
|
| 541. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7+H=C4H6+H2 1.800000e+12 0.000 0.000
|
| 542. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7+O2=C4H6+HO2 1.000000e+11 0.000 0.000
|
| 543. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7+HO2=CH2O+OH+aC3H5 2.400000e+13 0.000 0.000
|
| 544. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7+HCO=C4H81+CO 6.000000e+13 0.000 0.000
|
| 545. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7+CH3=C4H6+CH4 1.100000e+13 0.000 0.000
|
| 546. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.3 | +8.3 | +8.1 | +7.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.3 | +8.3 | +8.2 | +7.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H7(+M)=iC4H8(+M) 2.000e+14 0.000 0.000
LOW/ 1.330e+60 -12.000 5.968 /
TROE/ 2.000e-02 1.1e+03 1.1e+03 6.86e+03 /
|
| 547. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +6.6 | +7.9 | +8.2 |
|---|
Arrhenius(A=(2.6e+45,'cm^3/(mol*s)'), n=-8.19, Ea=(37890,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H7=CH3+CH3CCH2 2.600000e+45 -8.190 37.890
|
| 548. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC4H7=CH2O+CH3CCH2 9.000000e+13 0.000 0.000
|
| 549. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC4H7=CH2O+CH3CCH2+OH 4.000000e+12 0.000 0.000
|
| 550. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.6 | +5.8 | +5.2 | +4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.7 | +6.2 | +5.8 | +5.3 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+H(+M)=pC4H9(+M) 1.330e+13 0.000 3.261
LOW/ 6.260e+38 -6.660 7.000 /
TROE/ 1.000e+00 1e+03 1.31e+03 4.81e+04 /
|
| 551. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.4 | +6.5 | +5.9 | +5.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.4 | +6.7 | +6.4 | +5.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+H(+M)=sC4H9(+M) 1.330e+13 0.000 1.560
LOW/ 8.700e+42 -7.500 4.722 /
TROE/ 1.000e+00 1e+03 645 6.84e+03 /
|
| 552. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.6 | +7.0 | +7.1 |
|---|
Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+H=C2H4+C2H5 1.600000e+22 -2.390 11.180
|
| 553. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.9 | +7.3 | +7.4 |
|---|
Arrhenius(A=(3.2e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+H=C3H6+CH3 3.200000e+22 -2.390 11.180
|
| 554. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +6.0 | +6.9 | +7.5 |
|---|
Arrhenius(A=(650000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+H=C4H7+H2 6.500000e+05 2.540 6.756
|
| 555. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +7.0 | +7.2 | +7.3 |
|---|
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-402,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+O=HCO+nC3H7 3.300000e+08 1.450 -0.402
|
| 556. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.6 | +6.9 | +7.1 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4470,'cal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+O=C4H7+OH 1.500000e+13 0.000 5.760
DUPLICATE
! Library reaction: Unclassified
C4H81+O=C4H7+OH 2.600000e+13 0.000 4.470
DUPLICATE
|
| 558. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +4.7 | +5.2 | +5.6 |
|---|
Arrhenius(A=(700,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+OH=C4H7+H2O 7.000000e+02 2.660 0.527
|
| 559. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -15.0 | -3.8 | -0.1 | +1.7 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+O2=C4H7+HO2 2.000000e+13 0.000 50.930
|
| 560. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.3 | +2.9 | +3.9 | +4.4 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+HO2=C4H7+H2O2 1.000000e+12 0.000 14.340
|
| 561. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.4 | +3.0 | +4.2 | +4.9 |
|---|
Arrhenius(A=(0.45,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+CH3=C4H7+CH4 4.500000e-01 3.650 7.153
|
| 562. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.4 | +6.5 | +5.9 | +5.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.4 | +6.7 | +6.4 | +5.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H82+H(+M)=sC4H9(+M) 1.330e+13 0.000 1.560
LOW/ 8.700e+42 -7.500 4.722 /
TROE/ 1.000e+00 1e+03 645 6.84e+03 /
|
| 563. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.5 | +7.1 | +7.5 |
|---|
Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H82+H=C4H7+H2 3.400000e+05 2.500 2.490
|
| 564. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.3 | +7.6 | +7.8 |
|---|
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H82+O=C2H4+CH3CHO 2.400000e+08 1.650 0.327
|
| 565. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.9 | +7.2 | +7.4 |
|---|
Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H82+OH=C4H7+H2O 6.200000e+06 2.000 -0.298
|
| 566. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -15.6 | -3.9 | -0.1 | +1.9 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(53300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H82+O2=C4H7+HO2 5.000000e+13 0.000 53.300
|
| 567. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.8 | +3.0 | +4.5 | +5.3 |
|---|
Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H82+HO2=C4H7+H2O2 1.900000e+04 2.600 13.910
|
| 568. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.6 | +3.9 | +4.9 | +5.6 |
|---|
Arrhenius(A=(4.4,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H82+CH3=C4H7+CH4 4.400000e+00 3.500 5.675
|
| 569. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.6 | +5.8 | +5.2 | +4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.7 | +6.2 | +5.8 | +5.3 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H8(+M)=iC4H9(+M) 1.330e+13 0.000 3.261
LOW/ 6.260e+38 -6.660 7.000 /
TROE/ 1.000e+00 1e+03 1.31e+03 4.81e+04 /
|
| 570. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.0 | +6.2 | +7.2 | +7.7 |
|---|
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H8=H2+iC4H7 1.200000e+06 2.540 6.760
|
| 571. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.3 | +6.7 | +6.8 |
|---|
Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H8=C3H6+CH3 8.000000e+21 -2.390 11.180
|
| 572. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +7.0 | +7.3 | +7.5 |
|---|
Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC4H8=CH2CO+CH3+CH3 1.200000e+08 1.650 0.327
|
| 573. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.7 | +6.9 | +7.1 |
|---|
Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC4H8=HCO+iC3H7 3.500000e+07 1.650 -0.972
|
| 574. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.2 | +6.9 | +7.3 |
|---|
Arrhenius(A=(290000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC4H8=OH+iC4H7 2.900000e+05 2.500 3.640
|
| 575. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.6 | +6.9 | +7.1 |
|---|
Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+iC4H8=H2O+iC4H7 1.500000e+08 1.530 0.775
|
| 576. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.6 | +2.6 | +4.1 | +5.0 |
|---|
Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC4H8=H2O2+iC4H7 2.000000e+04 2.550 15.500
|
| 577. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.8 | -3.7 | +0.0 | +1.9 |
|---|
Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+iC4H8=HO2+iC4H7 2.700000e+13 0.000 50.900
|
| 578. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.3 | +4.5 | +5.2 |
|---|
Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+iC4H8=CH4+iC4H7 9.100000e-01 3.650 7.150
|
| 579. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.0 | +3.6 | +4.1 | +4.4 |
|---|
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+C2H5=pC4H9 1.500000e+11 0.000 7.300
|
| 580. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.5 | +7.2 | +6.4 | +5.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.6 | +7.5 | +6.9 | +6.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+pC4H9(+M)=C4H10(+M) 3.600e+13 0.000 0.000
LOW/ 3.010e+48 -9.320 5.834 /
TROE/ 4.980e-01 1.31e+03 1.31e+03 5e+04 /
|
| 581. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +7.1 | +7.5 | +7.6 |
|---|
Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+pC4H9=C2H5+C2H5 3.700000e+24 -2.920 12.505
|
| 582. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+pC4H9=C4H81+H2 1.800000e+12 0.000 0.000
|
| 583. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+pC4H9=CH2O+nC3H7 9.600000e+13 0.000 0.000
|
| 584. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+pC4H9=C4H81+H2O 2.400000e+13 0.000 0.000
|
| 585. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +5.4 | +5.4 | +5.4 |
|---|
Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+pC4H9=C4H81+HO2 2.700000e+11 0.000 0.000
|
| 586. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+pC4H9=CH2O+OH+nC3H7 2.400000e+13 0.000 0.000
|
| 587. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+pC4H9=C4H10+CO 9.000000e+13 0.000 0.000
|
| 588. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+pC4H9=C4H81+CH4 1.100000e+13 0.000 0.000
|
| 589. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.0 | +3.2 | +3.0 | +2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.0 | +3.5 | +3.5 | +3.3 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.7e+11,'cm^3/(mol*s)'), n=0, Ea=(7403.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.31e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(1831,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+CH3(+M)=sC4H9(+M) 1.700e+11 0.000 7.404
LOW/ 2.310e+28 -4.270 1.831 /
TROE/ 5.651e-01 534 3.01e+03 0 /
|
| 590. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +7.2 | +6.4 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.3 | +6.9 | +6.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+sC4H9(+M)=C4H10(+M) 2.400e+13 0.000 0.000
LOW/ 1.700e+58 -12.080 11.264 /
TROE/ 6.490e-01 1.21e+03 1.21e+03 1.34e+04 /
|
| 591. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.8 | +7.3 | +7.4 |
|---|
Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+sC4H9=C2H5+C2H5 1.400000e+28 -3.940 15.916
|
| 592. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+sC4H9=C4H81+H2 3.200000e+12 0.000 0.000
|
| 593. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+sC4H9=C4H82+H2 2.100000e+12 0.000 0.000
|
| 594. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+sC4H9=C2H5+CH3CHO 9.600000e+13 0.000 0.000
|
| 595. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+sC4H9=C4H81+H2O 2.400000e+13 0.000 0.000
|
| 596. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+sC4H9=C4H82+H2O 1.600000e+13 0.000 0.000
|
| 597. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +4.7 | +4.7 | +4.7 |
|---|
Arrhenius(A=(5.1e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+sC4H9=C4H81+HO2 5.100000e+10 0.000 0.000
|
| 598. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +5.1 | +5.1 | +5.1 |
|---|
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+sC4H9=C4H82+HO2 1.200000e+11 0.000 0.000
|
| 599. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+sC4H9=C2H5+CH3CHO+OH 2.400000e+13 0.000 0.000
|
| 600. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.1 | +8.1 | +8.1 | +8.1 |
|---|
Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+sC4H9=C4H10+CO 1.200000e+14 0.000 0.000
|
| 601. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.3 | +6.2 | +6.1 |
|---|
Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+sC4H9=C4H81+CH4 2.200000e+14 -0.680 0.000
|
| 602. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.1 | +6.0 | +5.9 |
|---|
Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+sC4H9=C4H82+CH4 1.500000e+14 -0.680 0.000
|
| 603. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.5 | +2.9 | +2.7 | +2.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.5 | +3.1 | +3.2 | +3.0 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(9.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8003.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(2431.1,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+CH3(+M)=iC4H9(+M) 9.600e+10 0.000 8.004
LOW/ 1.300e+28 -4.270 2.431 /
TROE/ 5.651e-01 534 3.01e+03 0 /
|
| 604. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.6 | +7.4 | +6.6 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.6 | +7.5 | +7.0 | +6.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.27e+56,'cm^6/(mol^2*s)'), n=-11.74, Ea=(6430.8,'cal/mol'), T0=(1,'K')), alpha=0.506, T3=(1266.6,'K'), T1=(1266.6,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H9(+M)=iC4H10(+M) 3.600e+13 0.000 0.000
LOW/ 3.270e+56 -11.740 6.431 /
TROE/ 5.060e-01 1.27e+03 1.27e+03 5e+04 /
|
| 605. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +6.9 | +7.5 | +7.6 |
|---|
Arrhenius(A=(1.9e+35,'cm^3/(mol*s)'), n=-5.83, Ea=(22470,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H9=CH3+iC3H7 1.900000e+35 -5.830 22.470
|
| 606. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H9=H2+iC4H8 9.000000e+11 0.000 0.000
|
| 607. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC4H9=CH2O+iC3H7 9.600000e+13 0.000 0.000
|
| 608. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+iC4H9=H2O+iC4H8 1.200000e+13 0.000 0.000
|
| 609. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +4.4 | +4.4 | +4.4 |
|---|
Arrhenius(A=(2.4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+iC4H9=HO2+iC4H8 2.400000e+10 0.000 0.000
|
| 610. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC4H9=CH2O+OH+iC3H7 2.410000e+13 0.000 0.000
|
| 611. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+iC4H9=CO+iC4H10 3.600000e+13 0.000 0.000
|
| 612. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +5.8 | +5.8 | +5.7 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+iC4H9=CH4+iC4H8 6.000000e+12 -0.320 0.000
|
| 613. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -2.8 | +5.2 | +7.2 | +7.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -2.8 | +5.5 | +7.8 | +8.6 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(8.3e+13,'s^-1'), n=0, Ea=(38150.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.9e+41,'cm^3/(mol*s)'), n=-7.36, Ea=(36631.7,'cal/mol'), T0=(1,'K')), alpha=0.293, T3=(649,'K'), T1=(60000,'K'), T2=(3425.9,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
tC4H9(+M)=H+iC4H8(+M) 8.300e+13 0.000 38.150
LOW/ 1.900e+41 -7.360 36.632 /
TROE/ 2.930e-01 649 6e+04 3.43e+03 /
|
| 614. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +7.3 | +6.8 | +5.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.4 | +7.2 | +6.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.47e+61,'cm^6/(mol^2*s)'), n=-12.94, Ea=(8000,'cal/mol'), T0=(1,'K')), T3=(1456.4,'K'), T1=(1000,'K'), T2=(10000.5,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+tC4H9(+M)=iC4H10(+M) 2.400e+13 0.000 0.000
LOW/ 1.470e+61 -12.940 8.000 /
TROE/ 0.000e+00 1.46e+03 1e+03 1e+04 /
|
| 615. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +6.5 | +7.2 | +7.4 |
|---|
Arrhenius(A=(2.6e+36,'cm^3/(mol*s)'), n=-6.12, Ea=(25640,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+tC4H9=CH3+iC3H7 2.600000e+36 -6.120 25.640
|
| 616. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+tC4H9=H2+iC4H8 5.420000e+12 0.000 0.000
|
| 617. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+tC4H9=OH+iC4H8 1.800000e+14 0.000 0.000
|
| 618. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+tC4H9=CH3+CH3COCH3 1.800000e+14 0.000 0.000
|
| 619. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+tC4H9=H2O+iC4H8 1.800000e+13 0.000 0.000
|
| 620. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +5.7 | +5.7 |
|---|
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+tC4H9=HO2+iC4H8 4.800000e+11 0.000 0.000
|
| 621. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+tC4H9=CH3+CH3COCH3+OH 1.800000e+13 0.000 0.000
|
| 622. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+tC4H9=CO+iC4H10 6.000000e+13 0.000 0.000
|
| 623. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(3.8e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+tC4H9=CH4+iC4H8 3.800000e+15 -1.000 0.000
|
| 624. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.0 | +6.3 | +7.2 | +7.8 |
|---|
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 23.05
S298 (cal/mol*K) = 37.33
G298 (kcal/mol) = 11.93 |
|
|
! Library reaction: Unclassified
CH3COCH3+H=CH2CO+CH3+H2 1.300000e+06 2.540 6.756
|
| 625. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.5 | +7.2 | +7.7 |
|---|
Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 24.58
S298 (cal/mol*K) = 38.93
G298 (kcal/mol) = 12.98 |
|
|
! Library reaction: Unclassified
CH3COCH3+O=CH2CO+CH3+OH 1.900000e+05 2.680 3.716
|
| 626. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.7 | +7.1 | +7.3 |
|---|
Arrhenius(A=(3.2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 8.39
S298 (cal/mol*K) = 34.74
G298 (kcal/mol) = -1.97 |
|
|
! Library reaction: Unclassified
CH3COCH3+OH=CH2CO+CH3+H2O 3.200000e+07 1.800 0.934
|
| 627. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.2 | +7.1 | +7.0 |
|---|
Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -84.62
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -72.81 |
|
|
! Library reaction: Unclassified
CH3+CH3CO=CH3COCH3 4.000000e+15 -0.800 0.000
|
| 628. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +7.3 | +6.6 | +5.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.3 | +7.0 | +6.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.68e+61,'cm^6/(mol^2*s)'), n=-13.24, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+nC3H7(+M)=C4H10(+M) 1.930e+14 -0.320 0.000
LOW/ 2.680e+61 -13.240 6.000 /
TROE/ 1.000e+00 1e+03 1.43e+03 5.33e+03 /
|
| 629. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.9 | +6.7 | +6.0 | +5.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.9 | +6.8 | +6.4 | +5.6 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.88e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.61e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5+C2H5(+M)=C4H10(+M) 1.880e+14 -0.500 0.000
LOW/ 2.610e+61 -13.420 6.000 /
TROE/ 1.000e+00 1e+03 1.43e+03 5.33e+03 /
|
| 630. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +6.1 | +7.0 | +7.6 |
|---|
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+H=H2+pC4H9 9.200000e+05 2.540 6.756
|
| 631. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.6 | +7.4 | +7.8 |
|---|
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+H=H2+sC4H9 2.400000e+06 2.400 4.471
|
| 632. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.7 | +7.5 | +8.0 |
|---|
Arrhenius(A=(4.9e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+O=OH+pC4H9 4.900000e+06 2.400 5.500
|
| 633. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.9 | +7.5 | +7.9 |
|---|
Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.6, Ea=(2580,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+O=OH+sC4H9 4.300000e+05 2.600 2.580
|
| 634. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.7 | +7.1 | +7.4 |
|---|
Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.8, Ea=(954,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+OH=H2O+pC4H9 3.300000e+07 1.800 0.954
|
| 635. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.2 | +7.4 |
|---|
Arrhenius(A=(5.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-596,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+OH=H2O+sC4H9 5.400000e+06 2.000 -0.596
|
| 636. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.7 | -3.5 | +0.2 | +2.0 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+O2=HO2+pC4H9 4.000000e+13 0.000 50.930
|
| 637. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -12.9 | -2.5 | +1.0 | +2.7 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+O2=HO2+sC4H9 8.000000e+13 0.000 47.590
|
| 638. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.6 | +2.7 | +4.4 | +5.3 |
|---|
Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+HO2=H2O2+pC4H9 4.760000e+04 2.550 16.490
|
| 639. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.8 | +3.0 | +4.5 | +5.3 |
|---|
Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+HO2=H2O2+sC4H9 1.900000e+04 2.600 13.910
|
| 640. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.3 | +4.5 | +5.2 |
|---|
Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+CH3=CH4+pC4H9 9.030000e-01 3.650 7.153
|
| 641. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.4 | +3.7 | +4.7 | +5.3 |
|---|
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+CH3=CH4+sC4H9 3.000000e+00 3.460 5.480
|
| 642. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.3 | +7.1 | +6.8 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +7.1 | +6.9 | +6.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.16e+61,'cm^6/(mol^2*s)'), n=-13.33, Ea=(3903.4,'cal/mol'), T0=(1,'K')), alpha=0.93106, T3=(1265.3,'K'), T1=(5469.8,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+iC3H7(+M)=iC4H10(+M) 1.400e+15 -0.680 0.000
LOW/ 4.160e+61 -13.330 3.903 /
TROE/ 9.311e-01 1.27e+03 5.47e+03 0 /
|
| 643. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +6.4 | +7.3 | +7.9 |
|---|
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H10=H2+iC4H9 1.800000e+06 2.540 6.760
|
| 644. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +6.4 | +7.0 | +7.4 |
|---|
Arrhenius(A=(600000,'cm^3/(mol*s)'), n=2.4, Ea=(2580,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H10=H2+tC4H9 6.000000e+05 2.400 2.580
|
| 645. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.3 | +7.0 | +7.5 |
|---|
Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC4H10=OH+iC4H9 4.300000e+05 2.500 3.640
|
| 646. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.5 | +7.0 | +7.3 |
|---|
Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.5, Ea=(1110,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC4H10=OH+tC4H9 1.570000e+05 2.500 1.110
|
| 647. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.8 | +7.1 | +7.3 |
|---|
Arrhenius(A=(2.3e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+iC4H10=H2O+iC4H9 2.300000e+08 1.530 0.775
|
| 648. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(5.73e+10,'cm^3/(mol*s)'), n=0.51, Ea=(64,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+iC4H10=H2O+tC4H9 5.730000e+10 0.510 0.064
|
| 649. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.4 | +2.7 | +4.3 | +5.2 |
|---|
Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC4H10=H2O2+iC4H9 3.000000e+04 2.550 15.500
|
| 650. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.2 | +2.9 | +4.1 | +4.8 |
|---|
Arrhenius(A=(3600,'cm^3/(mol*s)'), n=2.55, Ea=(10500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC4H10=H2O2+tC4H9 3.600000e+03 2.550 10.500
|
| 651. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.6 | -3.5 | +0.2 | +2.0 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+iC4H10=HO2+iC4H9 4.000000e+13 0.000 50.900
|
| 652. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -11.6 | -2.0 | +1.2 | +2.8 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+iC4H10=HO2+tC4H9 4.000000e+13 0.000 44.000
|
| 653. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.5 | +4.7 | +5.4 |
|---|
Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+iC4H10=CH4+iC4H9 1.360000e+00 3.650 7.150
|
| 654. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +3.3 | +4.3 | +4.9 |
|---|
Arrhenius(A=(0.9,'cm^3/(mol*s)'), n=3.46, Ea=(4600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+iC4H10=CH4+tC4H9 9.000000e-01 3.460 4.600
|
| 655. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.9 | +6.8 | +6.6 |
|---|
Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H2+H=C6H3 1.100000e+30 -4.920 10.800
|
| 656. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +7.4 | +7.8 | +7.9 |
|---|
Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H3+H=C2H2+C4H2 2.800000e+23 -2.550 10.780
|
| 657. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.1 | +6.5 |
|---|
Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H3+H=l-C6H4 3.400000e+43 -9.010 12.120
|
| 658. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H3+H=C6H2+H2 3.000000e+13 0.000 0.000
|
| 659. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H3+OH=C6H2+H2O 4.000000e+12 0.000 0.000
|
| 660. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +6.2 | +5.0 | +3.7 |
|---|
Arrhenius(A=(1.7e+78,'cm^3/(mol*s)'), n=-19.72, Ea=(31400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+l-C6H4=C6H5 1.700000e+78 -19.720 31.400
|
| 661. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.5 | +5.5 | +6.0 | +5.8 |
|---|
Arrhenius(A=(1.4e+54,'cm^3/(mol*s)'), n=-11.7, Ea=(34500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+l-C6H4=H+o-C6H4 1.400000e+54 -11.700 34.500
|
| 662. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +5.7 | +6.8 | +7.5 |
|---|
Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+l-C6H4=C6H3+H2 1.330000e+06 2.530 9.240
|
| 663. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.4 | +6.8 | +7.0 |
|---|
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+l-C6H4=C6H3+H2O 3.100000e+06 2.000 0.430
|
| 664. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.1 | -0.1 | +1.5 | +1.5 |
|---|
Arrhenius(A=(5e+78,'cm^3/(mol*s)'), n=-19.31, Ea=(67920,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+C4H2=o-C6H4 5.000000e+78 -19.310 67.920
|
| 665. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+o-C6H4=C5H5+CO 1.000000e+13 0.000 0.000
|
| 666. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.38e+13,'cm^3/(mol*s)'), n=0, Ea=(46,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+CH3=C6H5CH3 1.380000e+13 0.000 0.046
|
| 667. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.3 | -0.9 | +2.2 | +3.8 |
|---|
Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(42992,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 41.36
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 39.59 |
|
|
! Library reaction: Unclassified
C6H5CH3+O2=C6H5CH2+HO2 3.000000e+14 0.000 42.992
|
| 668. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.6 | +6.8 | +6.9 |
|---|
Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(2770,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -28.41
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -28.84 |
|
|
! Library reaction: Unclassified
C6H5CH3+OH=C6H5CH2+H2O 1.620000e+13 0.000 2.770
|
| 669. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +6.1 | +6.4 | +6.7 |
|---|
Arrhenius(A=(1.333e+08,'cm^3/(mol*s)'), n=1.42, Ea=(1450,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH3+OH=C6H4CH3+H2O 1.333000e+08 1.420 1.450
|
| 670. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +6.3 | +6.9 | +7.2 |
|---|
Arrhenius(A=(1.259e+14,'cm^3/(mol*s)'), n=0, Ea=(8359,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -13.74
S298 (cal/mol*K) = 4.04
G298 (kcal/mol) = -14.95 |
|
|
! Library reaction: Unclassified
C6H5CH3+H=C6H5CH2+H2 1.259000e+14 0.000 8.359
|
| 671. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +5.9 | +6.6 | +7.0 |
|---|
Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH3+H=C6H6+CH3 1.930000e+06 2.170 4.163
|
| 672. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.6 | +6.9 | +7.0 |
|---|
Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3795,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH3+O=H+OC6H4CH3 2.600000e+13 0.000 3.795
|
| 673. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +3.4 | +4.1 | +4.5 |
|---|
Arrhenius(A=(3.16e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -14.58
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = -14.10 |
|
|
! Library reaction: Unclassified
C6H5CH3+CH3=C6H5CH2+CH4 3.160000e+11 0.000 9.500
|
| 674. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +5.4 | +5.7 | +5.8 |
|---|
Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+C6H5CH3=C6H5CH2+C6H6 2.103000e+12 0.000 4.400
|
| 675. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.6 | +2.5 | +3.5 | +4.1 |
|---|
Arrhenius(A=(3.975e+11,'cm^3/(mol*s)'), n=0, Ea=(14069,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 2.88
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = 2.43 |
|
|
! Library reaction: Unclassified
C6H5CH3+HO2=C6H5CH2+H2O2 3.975000e+11 0.000 14.069
|
| 676. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.9 | +0.4 | +2.5 | +3.6 |
|---|
Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(28810,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH3+HO2=C6H4CH3+H2O2 5.420000e+12 0.000 28.810
|
| 677. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +8.0 | +7.8 | +7.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.0 | +8.0 | +7.9 | +7.6 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.1e+103,'cm^6/(mol^2*s)'), n=-24.63, Ea=(14590,'cal/mol'), T0=(1,'K')), alpha=0.431, T3=(383,'K'), T1=(152,'K'), T2=(4730,'K'), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = -90.46
S298 (cal/mol*K) = -27.64
G298 (kcal/mol) = -82.22 |
|
|
! Library reaction: Unclassified
C6H5CH2+H(+M)=C6H5CH3(+M) 1.000e+14 0.000 0.000
LOW/ 1.100e+103 -24.630 14.590 /
TROE/ 4.310e-01 383 152 4.73e+03 /
|
| 678. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.7 | +4.2 | +6.5 | +7.1 |
|---|
Arrhenius(A=(1.5e+66,'cm^3/(mol*s)'), n=-13.94, Ea=(64580,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2+H=C6H5+CH3 1.500000e+66 -13.940 64.580
|
| 679. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.6 | +8.6 | +8.6 | +8.6 |
|---|
Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2+O=C6H5CHO+H 4.000000e+14 0.000 0.000
|
| 680. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -83.28
S298 (cal/mol*K) = -41.65
G298 (kcal/mol) = -70.87 |
|
|
! Library reaction: Unclassified
C6H5CH2+OH=C6H5CH2OH 2.000000e+13 0.000 0.000
|
| 681. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2+HO2=C6H5CHO+H+OH 5.000000e+12 0.000 0.000
|
| 682. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +2.9 | +3.6 | +4.0 |
|---|
Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2+C6H5OH=C6H5CH3+C6H5O 1.050000e+11 0.000 9.500
|
| 683. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +2.9 | +3.6 | +4.0 |
|---|
Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2+HOC6H4CH3=C6H5CH3+OC6H4CH3 1.050000e+11 0.000 9.500
|
| 684. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2OH+OH=C6H5CHO+H+H2O 5.000000e+12 0.000 0.000
|
| 685. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +6.1 | +6.7 | +7.0 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(8235,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2OH+H=C6H5CHO+H2+H 8.000000e+13 0.000 8.235
|
| 686. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.0 | +6.3 | +6.5 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2OH+H=C6H6+CH2OH 1.200000e+13 0.000 5.148
|
| 687. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.2 | +5.5 | +5.7 |
|---|
Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+C6H5CH2OH=C6H5CHO+C6H6+H 1.400000e+12 0.000 4.400
|
| 688. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+HCO=C6H5CHO 1.000000e+13 0.000 0.000
|
| 689. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -22.4 | -3.4 | +2.9 | +6.1 |
|---|
Arrhenius(A=(3.98e+15,'s^-1'), n=0, Ea=(86900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CHO=C6H5CO+H 3.980000e+15 0.000 86.900
|
| 690. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.0 | -1.5 | +1.3 | +2.8 |
|---|
Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(38950,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CHO+O2=C6H5CO+HO2 1.020000e+13 0.000 38.950
|
| 691. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.9 | +6.9 |
|---|
Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CHO+OH=C6H5CO+H2O 2.350000e+10 0.730 -1.110
|
| 692. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.6 | +6.9 | +7.2 |
|---|
Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CHO+H=C6H5CO+H2 4.100000e+09 1.160 2.400
|
| 693. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +5.9 | +6.6 | +7.0 |
|---|
Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CHO+H=C6H6+HCO 1.930000e+06 2.170 4.163
|
| 694. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.4 | +6.5 | +6.6 |
|---|
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CHO+O=C6H5CO+OH 5.800000e+12 0.000 1.800
|
| 695. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.6 | +5.7 | +6.5 |
|---|
Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2+C6H5CHO=C6H5CH3+C6H5CO 2.000000e-06 5.600 2.460
|
| 696. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.6 | +5.7 | +6.5 |
|---|
Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CHO+CH3=C6H5CO+CH4 2.000000e-06 5.600 2.460
|
| 697. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +5.4 | +5.7 | +5.8 |
|---|
Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+C6H5CHO=C6H5CO+C6H6 2.103000e+12 0.000 4.400
|
| 698. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +3.5 | +4.1 | +4.4 |
|---|
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CO+H2O2=C6H5CHO+HO2 1.800000e+11 0.000 8.226
|
| 699. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +8.0 | +7.8 | +7.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.0 | +8.0 | +7.9 | +7.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+93,'cm^6/(mol^2*s)'), n=-21.84, Ea=(13880,'cal/mol'), T0=(1,'K')), alpha=0.043, T3=(304.2,'K'), T1=(60000,'K'), T2=(5896.4,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+OC6H4CH3(+M)=HOC6H4CH3(+M) 1.000e+14 0.000 0.000
LOW/ 4.000e+93 -21.840 13.880 /
TROE/ 4.300e-02 304 6e+04 5.9e+03 /
|
| 700. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +5.9 | +6.6 | +7.0 |
|---|
Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+OC6H4CH3=C6H5O+CH3 1.930000e+06 2.170 4.163
|
| 701. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+OC6H4CH3=C6H4O2+CH3 8.000000e+13 0.000 0.000
|
| 702. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HOC6H4CH3+OH=H2O+OC6H4CH3 6.000000e+12 0.000 0.000
|
| 703. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.6 | +5.4 | +6.3 | +6.7 |
|---|
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+HOC6H4CH3=H2+OC6H4CH3 1.150000e+14 0.000 12.400
|
| 704. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.6 | +6.2 | +6.5 |
|---|
Arrhenius(A=(2.21e+13,'cm^3/(mol*s)'), n=0, Ea=(7910,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.44
S298 (cal/mol*K) = 7.96
G298 (kcal/mol) = -1.93 |
|
|
! Library reaction: Unclassified
H+HOC6H4CH3=C6H5CH3+OH 2.210000e+13 0.000 7.910
|
| 705. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.0 | +6.3 | +6.5 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+HOC6H4CH3=C6H5OH+CH3 1.200000e+13 0.000 5.148
|
| 706. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.0 | +8.4 | +10.5 | +11.6 |
|---|
Arrhenius(A=(5.27e+14,'s^-1'), n=0, Ea=(29013,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CO=C6H5+CO 5.270000e+14 0.000 29.013
|
| 707. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +8.0 | +7.9 | +7.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.0 | +8.0 | +7.9 | +7.8 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(584.9,'K'), T2=(6113,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+H(+M)=C6H6(+M) 1.000e+14 0.000 0.000
LOW/ 6.600e+75 -16.300 7.000 /
TROE/ 1.000e+00 0.1 585 6.11e+03 /
|
| 708. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +6.2 | +6.7 | +7.0 |
|---|
Arrhenius(A=(398500,'cm^3/(mol*s)'), n=2.286, Ea=(1058,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H6+OH=C6H5+H2O 3.985000e+05 2.286 1.058
|
| 709. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +4.8 | +5.6 | +6.0 |
|---|
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H6+OH=C6H5OH+H 1.300000e+13 0.000 10.600
|
| 710. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +6.1 | +6.4 | +6.6 |
|---|
Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4910,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H6+O=C6H5O+H 1.390000e+13 0.000 4.910
|
| 711. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.2 | +6.5 | +6.6 |
|---|
Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H6+O=C5H5+HCO 1.390000e+13 0.000 4.530
|
| 712. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.6 | +4.7 | +5.6 | +6.1 |
|---|
Arrhenius(A=(57070,'cm^3/(mol*s)'), n=2.43, Ea=(6273,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+H2=C6H6+H 5.707000e+04 2.430 6.273
|
| 713. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -19.5 | -2.5 | +3.1 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -19.5 | -2.4 | +3.2 | +5.8 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(4.3e+12,'s^-1'), n=0.616, Ea=(77313,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+84,'cm^3/(mol*s)'), n=-18.866, Ea=(90064,'cal/mol'), T0=(1,'K')), alpha=0.902, T3=(696,'K'), T1=(358,'K'), T2=(3856,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5(+M)=H+o-C6H4(+M) 4.300e+12 0.616 77.313
LOW/ 1.000e+84 -18.866 90.064 /
TROE/ 9.020e-01 696 358 3.86e+03 /
|
| 714. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.4 | +3.2 | +5.2 | +6.3 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=1.1, Ea=(24500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+H=H2+o-C6H4 2.000000e+11 1.100 24.500
|
| 715. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +6.1 | +6.5 | +6.7 |
|---|
Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6120,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+O2=C6H5O+O 2.600000e+13 0.000 6.120
|
| 716. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.6 | +5.5 | +6.2 | +6.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8980,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+O2=C6H4O2+H 3.000000e+13 0.000 8.980
|
| 717. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+O=C5H5+CO 1.000000e+14 0.000 0.000
|
| 718. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+OH=C6H5O+H 3.000000e+13 0.000 0.000
|
| 719. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+HO2=C6H5O+OH 3.000000e+13 0.000 0.000
|
| 720. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+HO2=C6H6+O2 1.000000e+12 0.000 0.000
|
| 721. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.6 | +4.2 | +5.3 | +6.1 |
|---|
Arrhenius(A=(0.00389,'cm^3/(mol*s)'), n=4.57, Ea=(5256,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+CH4=C6H6+CH3 3.890000e-03 4.570 5.256
|
| 722. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.4 | +4.4 | +4.7 | +4.8 |
|---|
Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=0, Ea=(4443,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H6+C6H5=C2H5+C6H6 2.100000e+11 0.000 4.443
|
| 723. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.5 | +5.9 | +6.2 |
|---|
Arrhenius(A=(85500,'cm^3/(mol*s)'), n=2.19, Ea=(38,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+CH2O=C6H6+HCO 8.550000e+04 2.190 0.038
|
| 724. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -13.9 | -1.0 | +3.3 | +5.4 |
|---|
Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(59000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H4O2=C5H4O+CO 7.400000e+11 0.000 59.000
|
| 725. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +7.1 | +7.7 | +8.0 |
|---|
Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H4O2+H=C5H5O(1,3)+CO 4.300000e+09 1.450 3.900
|
| 726. |
+  |
⇔ |
+ + +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H4O2+O=C2H2+CH2CO+CO+CO 3.000000e+13 0.000 5.000
|
| 727. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.8 | +4.4 | +5.3 | +5.7 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5O+H=C5H5+HCO 1.000000e+13 0.000 12.000
|
| 728. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -59.33
S298 (cal/mol*K) = 10.81
G298 (kcal/mol) = -62.55 |
|
|
! Library reaction: Unclassified
C6H5O+H=C5H6+CO 5.000000e+13 0.000 0.000
|
| 729. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.8 | +2.5 | +5.7 | +6.8 |
|---|
Arrhenius(A=(3.76e+54,'s^-1'), n=-12.06, Ea=(72800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5O=C5H5+CO 3.760000e+54 -12.060 72.800
|
| 730. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.7 | +5.8 | +5.9 |
|---|
Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=0.47, Ea=(795,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5O+O=C6H4O2+H 2.600000e+10 0.470 0.795
|
| 731. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.6 | -1.3 | +3.1 | +5.4 |
|---|
Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(60808,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5OH=C5H6+CO 1.000000e+12 0.000 60.808
|
| 732. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.8 | +7.0 | +7.2 |
|---|
Arrhenius(A=(2.95e+06,'cm^3/(mol*s)'), n=2, Ea=(-1312,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5OH+OH=C6H5O+H2O 2.950000e+06 2.000 -1.312
|
| 733. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.6 | +5.4 | +6.3 | +6.7 |
|---|
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12398,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5OH+H=C6H5O+H2 1.150000e+14 0.000 12.398
|
| 734. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.8 | +6.4 | +6.6 |
|---|
Arrhenius(A=(2.81e+13,'cm^3/(mol*s)'), n=0, Ea=(7352,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5OH+O=C6H5O+OH 2.810000e+13 0.000 7.352
|
| 735. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C6H5OH=C2H4+C6H5O 6.000000e+12 0.000 0.000
|
| 736. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5OH+nC4H5=C4H6+C6H5O 6.000000e+12 0.000 0.000
|
| 737. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.7 | +6.1 | +6.2 |
|---|
Arrhenius(A=(4.91e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+C6H5OH=C6H5O+C6H6 4.910000e+12 0.000 4.400
|
| 738. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.2 | +5.2 | +6.5 | +6.9 |
|---|
Arrhenius(A=(7.74e+36,'cm^3/(mol*s)'), n=-6.18, Ea=(32890,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+H=C2H2+aC3H5 7.740000e+36 -6.180 32.890
|
| 739. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.3 | +6.0 | +6.3 | +5.3 |
|---|
Arrhenius(A=(8.27e+126,'cm^3/(mol*s)'), n=-32.3, Ea=(82348,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+H=lC5H7 8.270000e+126 -32.300 82.348
|
| 740. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +6.4 | +7.1 | +7.5 |
|---|
Arrhenius(A=(3.03e+08,'cm^3/(mol*s)'), n=1.71, Ea=(5590,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+H=C5H5+H2 3.030000e+08 1.710 5.590
|
| 741. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.6 | +7.1 | +7.5 |
|---|
Arrhenius(A=(47700,'cm^3/(mol*s)'), n=2.71, Ea=(1106,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+O=C5H5+OH 4.770000e+04 2.710 1.106
|
| 742. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.8 | +6.8 | +6.8 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(8.91e+12,'cm^3/(mol*s)'), n=-0.15, Ea=(590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=-0.06, Ea=(200,'cal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+O=C5H5O(1,3)+H 8.910000e+12 -0.150 0.590
DUPLICATE
! Library reaction: Unclassified
C5H6+O=C5H5O(1,3)+H 5.600000e+12 -0.060 0.200
DUPLICATE
|
| 744. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.5 | +5.4 | +5.9 | +5.7 |
|---|
Arrhenius(A=(8.7e+51,'cm^3/(mol*s)'), n=-11.09, Ea=(33240,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+O=CO+H+nC4H5 8.700000e+51 -11.090 33.240
|
| 745. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.5 | +6.8 | +7.1 |
|---|
Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+OH=C5H5+H2O 3.080000e+06 2.000 0.000
|
| 746. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.6 | +3.0 | +4.4 | +5.2 |
|---|
Arrhenius(A=(11000,'cm^3/(mol*s)'), n=2.6, Ea=(12900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+HO2=C5H5+H2O2 1.100000e+04 2.600 12.900
|
| 747. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -8.6 | -0.5 | +2.2 | +3.5 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(37150,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+O2=C5H5+HO2 4.000000e+13 0.000 37.150
|
| 748. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.2 | +4.2 | +5.7 | +6.6 |
|---|
Arrhenius(A=(1.08e+08,'cm^3/(mol*s)'), n=1.9, Ea=(16000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+HCO=C5H5+CH2O 1.080000e+08 1.900 16.000
|
| 749. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +5.3 | +6.0 | +6.5 |
|---|
Arrhenius(A=(0.18,'cm^3/(mol*s)'), n=4, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+CH3=C5H5+CH4 1.800000e-01 4.000 0.000
|
| 750. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +7.9 | +7.5 | +6.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.0 | +8.0 | +7.7 | +7.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+80,'cm^6/(mol^2*s)'), n=-18.28, Ea=(12994,'cal/mol'), T0=(1,'K')), alpha=0.068, T3=(400.7,'K'), T1=(4135.8,'K'), T2=(5501.9,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+H(+M)=C5H6(+M) 1.000e+14 0.000 0.000
LOW/ 4.400e+80 -18.280 12.994 /
TROE/ 6.800e-02 401 4.14e+03 5.5e+03 /
|
| 751. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -13.4 | -3.0 | +0.5 | +2.2 |
|---|
Arrhenius(A=(7.78e+15,'cm^3/(mol*s)'), n=-0.73, Ea=(48740,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+O2=C5H5O(2,4)+O 7.780000e+15 -0.730 48.740
|
| 752. |
+  |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +3.4 | +3.2 | +3.3 |
|---|
Arrhenius(A=(1.12e-12,'cm^3/(mol*s)'), n=5.87, Ea=(-17310,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+O=C5H5O(2,4) 1.120000e-12 5.870 -17.310
|
| 753. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5.81e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(20,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+O=C5H4O+H 5.810000e+13 -0.020 0.020
|
| 754. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=-0.17, Ea=(440,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+O=CO+nC4H5 3.200000e+13 -0.170 0.440
|
| 755. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.5 | +4.4 | +5.8 | +6.1 |
|---|
Arrhenius(A=(3.51e+57,'cm^3/(mol*s)'), n=-12.18, Ea=(48350,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+OH=C5H4OH+H 3.510000e+57 -12.180 48.350
|
| 756. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -8.1 | +1.3 | +3.6 | +4.4 |
|---|
Arrhenius(A=(1.36e+51,'cm^3/(mol*s)'), n=-10.46, Ea=(57100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+OH=C5H5O(2,4)+H 1.360000e+51 -10.460 57.100
|
| 757. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +7.2 | +7.2 | +7.0 |
|---|
Arrhenius(A=(6.27e+29,'cm^3/(mol*s)'), n=-4.69, Ea=(11650,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+HO2=C5H5O(2,4)+OH 6.270000e+29 -4.690 11.650
|
| 758. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.2 | +7.0 | +6.7 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(6.49e+14,'cm^3/(mol*s)'), n=-0.85, Ea=(-2730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+43,'cm^3/(mol*s)'), n=-8.76, Ea=(18730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+59,'cm^3/(mol*s)'), n=-13.08, Ea=(33450,'cal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+OH=C5H5OH 6.490000e+14 -0.850 -2.730
DUPLICATE
! Library reaction: Unclassified
C5H5+OH=C5H5OH 1.150000e+43 -8.760 18.730
DUPLICATE
! Library reaction: Unclassified
C5H5+OH=C5H5OH 1.060000e+59 -13.080 33.450
DUPLICATE
|
| 761. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.4 | +2.6 | +3.9 | +4.6 |
|---|
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0.08, Ea=(18000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+O2=C5H4O+OH 1.800000e+12 0.080 18.000
|
| 762. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +4.7 | +5.8 | +6.4 |
|---|
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(15400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5OH+H=C5H5O(2,4)+H2 1.150000e+14 0.000 15.400
|
| 763. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.3 | +6.8 | +7.2 |
|---|
Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(1492,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5OH+H=C5H4OH+H2 1.200000e+05 2.500 1.492
|
| 764. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5OH+OH=C5H5O(2,4)+H2O 6.000000e+12 0.000 0.000
|
| 765. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.5 | +6.8 | +7.1 |
|---|
Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5OH+OH=C5H4OH+H2O 3.080000e+06 2.000 0.000
|
| 766. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5O(2,4)+H=C5H5OH 1.000000e+14 0.000 0.000
|
| 767. |
.png) |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.2 | +6.7 | +8.9 | +10.0 |
|---|
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5O(2,4)=C5H4O+H 2.000000e+13 0.000 30.000
|
| 768. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5O(2,4)+O2=C5H4O+HO2 1.000000e+11 0.000 0.000
|
| 769. |
+  |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.0 | +7.1 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H4O+H=C5H5O(1,3) 2.000000e+13 0.000 2.000
|
| 770. |
.png) |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.7 | +4.1 | +6.8 | +8.1 |
|---|
Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(36000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5O(1,3)=CO+c-C4H5 1.000000e+12 0.000 36.000
|
| 771. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5O(1,3)+O2=C5H4O+HO2 1.000000e+11 0.000 0.000
|
| 772. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -7.7 | +2.8 | +6.3 | +8.1 |
|---|
Arrhenius(A=(2.1e+13,'s^-1'), n=0, Ea=(48000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 49.40
S298 (cal/mol*K) = 22.63
G298 (kcal/mol) = 42.66 |
|
|
! Library reaction: Unclassified
C5H4OH=C5H4O+H 2.100000e+13 0.000 48.000
|
| 773. |
 |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -22.6 | -3.4 | +2.4 | +5.0 |
|---|
Arrhenius(A=(6.2e+41,'s^-1'), n=-7.87, Ea=(98700,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 69.46
S298 (cal/mol*K) = 73.97
G298 (kcal/mol) = 47.42 |
|
|
! Library reaction: Unclassified
C5H4O=C2H2+C2H2+CO 6.200000e+41 -7.870 98.700
|
| 774. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +7.1 | +7.7 | +8.0 |
|---|
Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H4O+H=CO+c-C4H5 4.300000e+09 1.450 3.900
|
| 775. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.3 | +7.5 | +7.7 |
|---|
Arrhenius(A=(6.2e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-858,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -6.44
S298 (cal/mol*K) = 54.40
G298 (kcal/mol) = -22.65 |
|
|
! Library reaction: Unclassified
C5H4O+O=C3H3+CO+HCO 6.200000e+08 1.450 -0.858
|
| 776. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+c-C4H5=C4H6 1.000000e+13 0.000 0.000
|
| 777. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+c-C4H5=C2H2+C2H4 1.000000e+13 0.000 0.000
|
| 778. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+c-C4H5=C2H2+CH2CHO 1.000000e+14 0.000 0.000
|
| 779. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.6 | +1.5 | +2.9 | +3.6 |
|---|
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+c-C4H5=CH2CHO+CH2CO 4.800000e+11 0.000 19.000
|
| 780. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.3 | +1.1 | +4.9 | +6.8 |
|---|
Arrhenius(A=(3e+12,'s^-1'), n=0, Ea=(52000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
c-C4H5=C4H4+H 3.000000e+12 0.000 52.000
|
| 781. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -13.1 | -0.4 | +3.9 | +6.0 |
|---|
Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
c-C4H5=C2H2+C2H3 2.000000e+12 0.000 58.000
|
| 782. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+aC3H5=H+lC5H7 1.000000e+13 0.000 0.000
|
| 783. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+lC5H7=C2H3+C2H3CHO 5.000000e+13 0.000 0.000
|
| 784. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+lC5H7=C2H3CHO+C2H4 2.000000e+13 0.000 0.000
|
| 785. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -20.1 | -2.4 | +2.7 | +4.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -20.1 | -2.3 | +3.2 | +5.7 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(82000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+16,'cm^3/(mol*s)'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 87.20
S298 (cal/mol*K) = 37.66
G298 (kcal/mol) = 75.98 |
|
|
! Library reaction: Unclassified
C2H5OH(+M)=CH2OH+CH3(+M) 5.000e+15 0.000 82.000
LOW/ 3.000e+16 0.000 58.000 /
TROE/ 5.000e-01 1e-30 1e+30 0 /
|
| 786. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -14.5 | -0.7 | +3.6 | +5.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -14.5 | -0.4 | +4.1 | +6.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(8e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 10.90
S298 (cal/mol*K) = 30.49
G298 (kcal/mol) = 1.82 |
|
|
! Library reaction: Unclassified
C2H5OH(+M)=C2H4+H2O(+M) 8.000e+13 0.000 65.000
LOW/ 1.000e+17 0.000 54.000 /
TROE/ 5.000e-01 1e-30 1e+30 0 /
|
| 787. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.3 | +6.4 | +6.5 |
|---|
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0.39, Ea=(716.5,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+OH=C2H4OH+H2O 1.810000e+11 0.390 0.717
|
| 788. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(3.09e+10,'cm^3/(mol*s)'), n=0.49, Ea=(-379.8,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+OH=CH3CHOH+H2O 3.090000e+10 0.490 -0.380
|
| 789. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.2 | +6.4 | +6.6 |
|---|
Arrhenius(A=(1.05e+10,'cm^3/(mol*s)'), n=0.79, Ea=(716.9,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+OH=CH3CH2O+H2O 1.050000e+10 0.790 0.717
|
| 790. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.6 | +6.3 | +6.7 |
|---|
Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(5098,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+H=C2H4OH+H2 1.900000e+07 1.800 5.098
|
| 791. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +5.7 | +6.2 | +6.5 |
|---|
Arrhenius(A=(2.58e+07,'cm^3/(mol*s)'), n=1.65, Ea=(2827,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+H=CH3CHOH+H2 2.580000e+07 1.650 2.827
|
| 792. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.3 | +5.8 | +6.1 |
|---|
Arrhenius(A=(1.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(3038,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+H=CH3CH2O+H2 1.500000e+07 1.600 3.038
|
| 793. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.9 | +6.6 | +7.0 |
|---|
Arrhenius(A=(9.41e+07,'cm^3/(mol*s)'), n=1.7, Ea=(5459,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+O=C2H4OH+OH 9.410000e+07 1.700 5.459
|
| 794. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.4 | +6.9 | +7.2 |
|---|
Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=1.85, Ea=(1824,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+O=CH3CHOH+OH 1.880000e+07 1.850 1.824
|
| 795. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +6.2 | +6.9 | +7.3 |
|---|
Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=2, Ea=(4448,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+O=CH3CH2O+OH 1.580000e+07 2.000 4.448
|
| 796. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.8 | +5.0 | +5.8 |
|---|
Arrhenius(A=(219,'cm^3/(mol*s)'), n=3.18, Ea=(9622,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+CH3=C2H4OH+CH4 2.190000e+02 3.180 9.622
|
| 797. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.5 | +4.1 | +5.2 | +5.9 |
|---|
Arrhenius(A=(728,'cm^3/(mol*s)'), n=2.99, Ea=(7948,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+CH3=CH3CHOH+CH4 7.280000e+02 2.990 7.948
|
| 798. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.5 | +4.5 | +5.2 |
|---|
Arrhenius(A=(145,'cm^3/(mol*s)'), n=2.99, Ea=(7649,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+CH3=CH3CH2O+CH4 1.450000e+02 2.990 7.649
|
| 799. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.1 | +3.2 | +4.4 | +5.2 |
|---|
Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+HO2=CH3CHOH+H2O2 8.200000e+03 2.550 10.750
|
| 800. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.6 | +2.6 | +4.2 | +5.1 |
|---|
Arrhenius(A=(24300,'cm^3/(mol*s)'), n=2.55, Ea=(15750,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+HO2=C2H4OH+H2O2 2.430000e+04 2.550 15.750
|
| 801. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.9 | +1.3 | +3.1 | +4.0 |
|---|
Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+HO2=CH3CH2O+H2O2 3.800000e+12 0.000 24.000
|
| 802. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.2 | +6.6 | +7.3 | +7.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.2 | +7.6 | +8.3 | +8.3 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(5.6e+34,'cm^3/(mol*s)'), n=-5.89, Ea=(25274,'cal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CH2O+M=CH3CHO+H+M 5.600e+34 -5.890 25.274
|
| 803. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.9 | +6.7 | +7.1 | +6.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.9 | +7.7 | +8.1 | +7.9 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(5.35e+37,'cm^3/(mol*s)'), n=-6.96, Ea=(23800,'cal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CH2O+M=CH2O+CH3+M 5.350e+37 -6.960 23.800
|
| 804. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +4.4 | +4.4 | +4.5 |
|---|
Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CH2O+O2=CH3CHO+HO2 4.000000e+10 0.000 1.100
|
| 805. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +5.0 | +5.9 | +6.5 |
|---|
Arrhenius(A=(468,'cm^3/(mol*s)'), n=3.16, Ea=(5380,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CH2O+CO=C2H5+CO2 4.680000e+02 3.160 5.380
|
| 806. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CH2O+H=CH2OH+CH3 3.000000e+13 0.000 0.000
|
| 807. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CH2O+H=C2H4+H2O 3.000000e+13 0.000 0.000
|
| 808. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CH2O+OH=CH3CHO+H2O 1.000000e+13 0.000 0.000
|
| 809. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.6 | +7.0 | +7.1 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.43e+14,'cm^3/(mol*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOH+O2=CH3CHO+HO2 4.820000e+13 0.000 5.017
DUPLICATE
! Library reaction: Unclassified
CH3CHOH+O2=CH3CHO+HO2 8.430000e+14 -1.200 0.000
DUPLICATE
|
| 811. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOH+O=CH3CHO+OH 1.000000e+14 0.000 0.000
|
| 812. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOH+H=C2H4+H2O 3.000000e+13 0.000 0.000
|
| 813. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOH+H=CH2OH+CH3 3.000000e+13 0.000 0.000
|
| 814. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOH+HO2=CH3CHO+OH+OH 4.000000e+13 0.000 0.000
|
| 815. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOH+OH=CH3CHO+H2O 5.000000e+12 0.000 0.000
|
| 816. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.5 | +3.6 | +5.3 | +6.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -0.5 | +4.6 | +6.3 | +7.0 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOH+M=CH3CHO+H+M 1.000e+14 0.000 25.000
|
| 817. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.2 | +6.2 | +6.1 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4OH+O2=HOC2H4O2 1.000000e+12 0.000 -1.100
|
| 818. |
 |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.5 | +5.9 | +7.7 | +8.6 |
|---|
Arrhenius(A=(1.8e+11,'s^-1'), n=0, Ea=(24500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HOC2H4O2=CH2O+CH2O+OH 1.800000e+11 0.000 24.500
|
| 819. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +5.9 | +5.7 | +5.6 |
|---|
Arrhenius(A=(2.41e+11,'cm^3/(mol*s)'), n=0, Ea=(-2385,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+OH=C2H4OH 2.410000e+11 0.000 -2.385
|
| 820. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5+HO2=CH3CH2O+OH 4.000000e+13 0.000 0.000
|
| 821. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -12.5 | +1.0 | +5.4 | +7.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -12.3 | +1.2 | +5.7 | +7.9 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="O"): 9.0, Molecule(smiles="F"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CHF(+M)=C2HF3+F(+M) 6.300e+14 0.000 62.000
LOW/ 5.510e+19 0.000 62.000 /
|
| 822. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+H=CH2*+HF 1.100000e+14 0.000 0.000
|
| 823. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+H=CHF+H2 5.000000e+13 0.000 0.000
|
| 824. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +4.4 | +5.6 | +6.3 |
|---|
Arrhenius(A=(7.83e+06,'cm^3/(mol*s)'), n=2.06, Ea=(12300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF3+H=CF3+H2 7.830000e+06 2.060 12.300
|
| 825. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -20.6 | -6.3 | -1.5 | +1.0 |
|---|
Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF3+H=CH2F2+F 4.320000e+08 1.600 62.990
|
| 826. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+H=CH+HF 6.500000e+13 0.000 0.000
|
| 827. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.4 | +8.4 | +8.4 | +8.4 |
|---|
Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+H=CF+H2 2.300000e+14 0.000 0.000
|
| 828. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH+HF=CF+H2 2.000000e+13 0.000 0.000
|
| 829. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.3 | +4.5 | +4.0 | +3.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.3 | +5.5 | +5.0 | +4.7 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 18.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CO+F+M=CFO+M 3.090e+19 -1.400 -0.487
|
| 830. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CFO+H=CO+HF 2.500000e+13 0.000 0.000
|
| 831. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+O=CHFO+H 5.700000e+13 0.000 0.000
|
| 832. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+O=CF2O+H 3.700000e+13 0.000 0.000
|
| 833. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+O=CF2O+F 1.540000e+13 0.000 0.000
|
| 834. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+OH=CH2O+HF 2.500000e+13 0.000 0.000
|
| 835. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+OH=CHFO+HF 1.000000e+13 0.000 0.000
|
| 836. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+OH=CF2O+HF 1.460000e+13 -0.060 -0.266
|
| 837. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.5 | +5.8 | +5.9 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CH2F=C2HF3+H 2.000000e+12 0.000 3.500
|
| 838. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.3 | +3.1 | +4.5 | +5.2 |
|---|
Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CFO+CHF2=CF2CO+HF 2.700000e+13 0.000 20.000
|
| 839. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.3 | +6.6 | +6.7 |
|---|
Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2CO+H=CHF2+CO 1.130000e+13 0.000 3.428
|
| 840. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -29.9 | -8.2 | -1.0 | +2.6 |
|---|
Arrhenius(A=(3.12e+13,'s^-1'), n=0, Ea=(99320,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HF=F+H 3.120000e+13 0.000 99.320
|
| 841. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.8 | +7.9 | +8.0 |
|---|
Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
F+H2=H+HF 2.560000e+12 0.500 0.650
|
| 842. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
F+OH=HF+O 2.000000e+13 0.000 0.000
|
| 843. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +8.0 | +8.0 | +8.1 |
|---|
Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
F+HO2=HF+O2 2.890000e+12 0.500 0.000
|
| 844. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.6 | +7.9 | +8.1 |
|---|
Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
F+H2O=HF+OH 1.300000e+09 1.500 0.000
|
| 845. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.7 | +7.8 | +7.9 |
|---|
Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
F+H2O2=HF+HO2 1.730000e+12 0.500 0.000
|
| 846. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -23.2 | -4.6 | +1.1 | +3.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -23.2 | -4.6 | +1.5 | +4.3 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 9.0, Molecule(smiles="F"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3F(+M)=CH2*+HF(+M) 1.000e+14 0.000 85.000
LOW/ 1.500e+16 0.000 67.499 /
|
| 847. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.0 | -0.0 | +0.4 | +0.5 |
|---|
Arrhenius(A=(2.25e+17,'cm^3/(mol*s)'), n=-2.85, Ea=(13000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+H2=CH3F 2.250000e+17 -2.850 13.000
|
| 848. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +4.6 | +4.2 | +3.9 |
|---|
Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+H=CH3F 3.030000e+21 -3.380 3.460
|
| 849. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.3 | +4.9 | +4.4 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.3 | +5.9 | +5.4 | +5.1 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 9.0, Molecule(smiles="F"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+HF+M=CH2F2+M 3.040e+26 -3.260 4.060
|
| 850. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -19.6 | -10.8 | -8.0 | -6.6 |
|---|
Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=-0.71, Ea=(40900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+H2=CH2F2 1.700000e+06 -0.710 40.900
|
| 851. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.8 | -2.2 | -1.7 | -1.5 |
|---|
Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+H=CH2F2 2.750000e+06 -0.320 7.690
|
| 852. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -15.1 | -1.5 | +2.7 | +4.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -14.1 | -0.5 | +3.7 | +5.6 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(3.41e+30,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 9.0, Molecule(smiles="F"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF3+M=CF2+HF+M 3.410e+30 -4.000 69.050
|
| 853. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -35.7 | -10.6 | -2.7 | +1.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -34.7 | -9.6 | -1.7 | +2.0 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 9.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF4+M=CF3+F+M 9.000e+34 -4.640 122.400
|
| 854. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +3.3 | +4.1 | +4.6 |
|---|
Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2*+HF=CHF+H2 2.080000e+07 1.270 8.330
|
| 855. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +7.8 | +7.6 | +7.4 |
|---|
Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+F=CH2*+HF 1.620000e+16 -0.880 -0.981
|
| 856. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +5.0 | +4.9 | +4.9 |
|---|
Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+F=CH2F+H 1.360000e+12 -0.390 -0.265
|
| 857. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.4 | +0.9 | +2.4 | +3.3 |
|---|
Arrhenius(A=(5.77e+06,'cm^3/(mol*s)'), n=1.35, Ea=(17900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+HF=CF2+H2 5.770000e+06 1.350 17.900
|
| 858. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+H=CHF+HF 1.490000e+14 -0.110 0.101
|
| 859. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +5.1 | +5.5 | +5.8 |
|---|
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+H=CF2+H2 5.500000e+03 2.420 -0.420
|
| 860. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+F=CHF+HF 5.000000e+13 0.000 0.000
|
| 861. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+H=CF2+HF 5.330000e+13 0.000 0.000
|
| 862. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+F=CF2+HF 3.000000e+13 0.000 0.000
|
| 863. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +5.3 | +6.2 | +6.8 |
|---|
Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3, Ea=(5300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3F+H=CH2F+H2 2.700000e+03 3.000 5.300
|
| 864. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +5.0 | +5.9 | +6.5 |
|---|
Arrhenius(A=(1650,'cm^3/(mol*s)'), n=3, Ea=(5600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F2+H=CHF2+H2 1.650000e+03 3.000 5.600
|
| 865. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.3 | +1.6 | +3.9 | +5.0 |
|---|
Arrhenius(A=(2.75e+14,'cm^3/(mol*s)'), n=0, Ea=(31400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3F+H=CH3+HF 2.750000e+14 0.000 31.400
|
| 866. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -7.2 | +0.3 | +2.8 | +4.0 |
|---|
Arrhenius(A=(5.5e+13,'cm^3/(mol*s)'), n=0, Ea=(34100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F2+H=CH2F+HF 5.500000e+13 0.000 34.100
|
| 867. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.3 | -1.1 | +2.1 | +3.8 |
|---|
Arrhenius(A=(2.11e+08,'cm^3/(mol*s)'), n=1.77, Ea=(39800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF3+H=CHF2+HF 2.110000e+08 1.770 39.800
|
| 868. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.3 | -0.8 | +2.5 | +4.2 |
|---|
Arrhenius(A=(3.07e+09,'cm^3/(mol*s)'), n=1.58, Ea=(41330,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF4+H=CF3+HF 3.070000e+09 1.580 41.330
|
| 869. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -20.9 | -6.6 | -1.7 | +0.8 |
|---|
Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF4+H=CHF3+F 9.150000e+08 1.450 63.590
|
| 870. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.8 | +5.6 | +6.0 |
|---|
Arrhenius(A=(6.5e+07,'cm^3/(mol*s)'), n=1.5, Ea=(7000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3F+O=CH2F+OH 6.500000e+07 1.500 7.000
|
| 871. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.5 | +5.2 | +5.6 |
|---|
Arrhenius(A=(2.25e+07,'cm^3/(mol*s)'), n=1.5, Ea=(6100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F2+O=CHF2+OH 2.250000e+07 1.500 6.100
|
| 872. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.2 | +4.3 | +5.7 | +6.4 |
|---|
Arrhenius(A=(3.07e+14,'cm^3/(mol*s)'), n=0, Ea=(18950,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF3+O=CF3+OH 3.070000e+14 0.000 18.950
|
| 873. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.3 | +6.8 | +7.0 |
|---|
Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2940,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3F+OH=CH2F+H2O 2.600000e+08 1.500 2.940
|
| 874. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.0 | +6.5 | +6.8 |
|---|
Arrhenius(A=(2.8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2540,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F2+OH=CHF2+H2O 2.800000e+07 1.700 2.540
|
| 875. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +4.9 | +5.5 | +5.8 |
|---|
Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.55, Ea=(3670,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF3+OH=CF3+H2O 1.250000e+07 1.550 3.670
|
| 876. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.2 | +4.2 | +4.1 |
|---|
Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+H2O2=CH3F+HO2 1.200000e+10 0.000 -0.600
|
| 877. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.2 | +4.2 | +4.1 |
|---|
Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+H2O2=CH2F2+HO2 1.200000e+10 0.000 -0.600
|
| 878. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.2 | +4.2 | +4.1 |
|---|
Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+H2O2=CHF3+HO2 1.200000e+10 0.000 -0.600
|
| 879. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.2 | +2.7 | +3.5 | +3.9 |
|---|
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CH3F=CH2F+CH4 1.500000e+11 0.000 11.400
|
| 880. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.5 | +2.7 | +3.5 | +3.8 |
|---|
Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F2+CH3=CH4+CHF2 8.700000e+10 0.000 10.200
|
| 881. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +3.5 | +4.3 | +4.7 |
|---|
Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH4=CH3+CHF3 8.340000e+11 0.000 10.920
|
| 882. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +2.9 | +3.7 | +4.1 |
|---|
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH3F=C2H4+CH2F 1.500000e+11 0.000 10.300
|
| 883. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +2.9 | +3.6 | +3.9 |
|---|
Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH2F2=C2H4+CHF2 9.000000e+10 0.000 9.200
|
| 884. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.3 | +4.2 | +4.6 |
|---|
Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+CF3=C2H3+CHF3 8.000000e+11 0.000 12.000
|
| 885. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.3 | +4.1 | +4.5 |
|---|
Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH3F=CH2F+CHF3 5.750000e+11 0.000 11.210
|
| 886. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.2 | +1.9 | +2.9 | +3.4 |
|---|
Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH2F2=CH3F+CHF2 9.000000e+10 0.000 14.000
|
| 887. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.2 | +4.0 | +4.4 |
|---|
Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH2F2=CHF2+CHF3 4.270000e+11 0.000 11.300
|
| 888. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.8 | +2.3 | +3.6 | +4.3 |
|---|
Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH3OH=CH3F+CH3O 1.440000e+01 3.100 9.800
|
| 889. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.4 | +2.5 | +3.7 | +4.4 |
|---|
Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3OH+CHF2=CH2F2+CH3O 1.440000e+01 3.100 9.000
|
| 890. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +3.3 | +4.2 | +4.8 |
|---|
Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(5500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH3OH=CH3O+CHF3 1.440000e+01 3.100 5.500
|
| 891. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.2 | +2.9 | +4.2 | +5.0 |
|---|
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH3OH=CH2OH+CH3F 3.200000e+01 3.200 10.000
|
| 892. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.1 | +3.1 | +4.3 | +5.1 |
|---|
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3OH+CHF2=CH2F2+CH2OH 3.200000e+01 3.200 9.300
|
| 893. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +3.9 | +4.8 | +5.4 |
|---|
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH3OH=CH2OH+CHF3 3.200000e+01 3.200 5.700
|
| 894. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +4.4 | +5.5 | +6.1 |
|---|
Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH2O=CH3F+HCO 5.540000e+03 2.810 8.300
|
| 895. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.9 | +4.5 | +5.5 | +6.2 |
|---|
Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2O+CHF2=CH2F2+HCO 5.540000e+03 2.810 7.800
|
| 896. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +5.2 | +6.0 | +6.5 |
|---|
Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH2O=CHF3+HCO 5.540000e+03 2.810 4.600
|
| 897. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+HCO=CH3F+CO 9.000000e+13 0.000 0.000
|
| 898. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+HCO=CH2F2+CO 9.000000e+13 0.000 0.000
|
| 899. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+HCO=CHF3+CO 9.000000e+13 0.000 0.000
|
| 900. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+HCO=CH2CO+HF 3.000000e+13 0.000 0.000
|
| 901. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+HCO=CHFCO+HF 3.000000e+13 0.000 0.000
|
| 902. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+HCO=CF2CO+HF 2.700000e+13 0.000 0.000
|
| 903. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -6.0 | +0.5 | +2.8 | +4.0 |
|---|
Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(28500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+O2=>CHFO+H+O 2.260000e+09 1.140 28.500
|
| 904. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.8 | +3.2 | +4.6 | +5.3 |
|---|
Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(16500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+O2=>CF2O+H+O 2.260000e+09 1.140 16.500
|
| 905. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.0 | +2.1 | +3.8 | +4.8 |
|---|
Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+O2=CF3O+O 2.260000e+09 1.140 21.500
|
| 906. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+HO2=>CHFO+H+OH 1.500000e+13 0.000 0.000
|
| 907. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+HO2=>CF2O+H+OH 1.500000e+13 0.000 0.000
|
| 908. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+HO2=CF3O+OH 1.000000e+13 0.000 0.000
|
| 909. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+HO2=CH3F+O2 3.000000e+12 0.000 0.000
|
| 910. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+HO2=CH2F2+O2 3.000000e+12 0.000 0.000
|
| 911. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+HO2=CHF3+O2 2.000000e+12 0.000 0.000
|
| 912. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.2 | +12.0 | +12.9 | +13.3 |
|---|
Arrhenius(A=(9.03e+26,'s^-1'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3O=CF2O+F 9.030000e+26 -3.420 21.700
|
| 913. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3O+H=CF2O+HF 1.000000e+14 0.000 0.000
|
| 914. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.9 | +6.3 | +6.5 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3O+H2=>CF2O+H+HF 1.000000e+13 0.000 5.000
|
| 915. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.9 | +6.3 | +6.5 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3O+H2O=>CF2O+HF+OH 1.000000e+13 0.000 5.000
|
| 916. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.4 | +6.6 | +6.7 |
|---|
Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3O+CH4=>CF2O+CH3+HF 8.000000e+12 0.000 2.300
|
| 917. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.6 | +6.7 | +6.8 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H6+CF3O=>C2H5+CF2O+HF 1.200000e+13 0.000 2.300
|
| 918. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.9 | +6.3 | +6.5 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+CF3O=>C2H3+CF2O+HF 1.000000e+13 0.000 5.000
|
| 919. |
+  |
→ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.9 | +6.3 | +6.5 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+CF3O=>CF2O+C2H2F 1.000000e+13 0.000 5.000
|
| 920. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +5.6 | +6.0 | +6.2 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3O+CH2O=>CF2O+HCO+HF 5.000000e+12 0.000 5.000
|
| 921. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.3 | +6.4 | +6.5 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3O+HCO=>CF2O+CO+HF 5.000000e+12 0.000 2.000
|
| 922. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.1 | +3.7 | +4.9 | +5.5 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(16500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+O2=CHFO+O 2.000000e+13 0.000 16.500
|
| 923. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.3 | +1.5 | +3.4 | +4.4 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+O2=CF2O+O 2.000000e+13 0.000 26.500
|
| 924. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+O=CO+HF 9.000000e+13 0.000 0.000
|
| 925. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+O=CFO+F 2.450000e+13 0.000 0.000
|
| 926. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+OH=CHFO+H 2.000000e+13 0.000 0.000
|
| 927. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+OH=CF2O+H 4.000000e+13 0.000 0.000
|
| 928. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+OH=HCO+HF 4.000000e+12 0.000 0.000
|
| 929. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+OH=CFO+HF 1.000000e+13 0.000 0.000
|
| 930. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+HO2=CHFO+OH 1.000000e+13 0.000 0.000
|
| 931. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.2 | +6.5 | +6.6 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+HO2=CF2O+OH 1.000000e+13 0.000 3.500
|
| 932. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+HO2=CH2F+O2 2.000000e+12 0.000 0.000
|
| 933. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.5 | +5.8 | +5.9 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+HO2=CHF2+O2 2.000000e+12 0.000 3.500
|
| 934. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.3 | +5.8 | +6.0 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+H2O=CH2O+HF 5.000000e+12 0.000 6.500
|
| 935. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.2 | +1.2 | +3.1 | +4.0 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+H2O=CHFO+HF 5.000000e+12 0.000 25.000
|
| 936. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -37.0 | -11.2 | -3.7 | -0.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -37.0 | -11.1 | -2.9 | +0.7 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="F"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2(+M)=CF+F(+M) 5.300e+14 0.000 118.300
LOW/ 2.290e+15 0.000 95.470 /
|
| 937. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.6 | +6.9 | +7.1 |
|---|
Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+H=CF+HF 3.980000e+13 0.000 4.540
|
| 938. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.4 | +3.7 | +4.8 | +5.4 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2O+CHF=CH2F+HCO 1.000000e+13 0.000 15.000
|
| 939. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.4 | +3.7 | +4.8 | +5.4 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2O+CHF=CH2CO+HF 1.000000e+13 0.000 15.000
|
| 940. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.9 | -2.0 | +1.0 | +2.5 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CH2O=CHF2+HCO 1.000000e+13 0.000 41.000
|
| 941. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.9 | -2.0 | +1.0 | +2.5 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CH2O=CHFCO+HF 1.000000e+13 0.000 41.000
|
| 942. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +4.0 | +5.1 | +5.7 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+HCO=CH2F+CO 2.000000e+13 0.000 15.000
|
| 943. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.6 | -1.7 | +1.3 | +2.8 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+HCO=CHF2+CO 2.000000e+13 0.000 41.000
|
| 944. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.5 | +6.6 | +6.6 |
|---|
Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF+O2=CFO+O 6.620000e+12 0.000 1.690
|
| 945. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.1 | +3.6 | +4.8 | +5.4 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF+H2O=CHFO+H 2.000000e+13 0.000 17.000
|
| 946. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.6 | +7.7 | +7.8 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF+H=C+HF 8.000000e+13 0.000 1.160
|
| 947. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.6 | +7.7 | +7.7 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF+O=CO+F 8.000000e+13 0.000 1.410
|
| 948. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.6 | +7.7 | +7.7 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF+OH=CO+HF 8.000000e+13 0.000 1.410
|
| 949. |
+  |
→ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF+HO2=>CFO+OH 3.000000e+13 0.000 0.000
|
| 950. |
+  |
→ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF+CH3=>C2H2F+H 3.000000e+13 0.000 0.000
|
| 951. |
+  |
→ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CF=>C2HF+CH2 3.000000e+13 0.000 0.000
|
| 952. |
+  |
→ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF+CH2=>C2HF+H 3.000000e+13 0.000 0.000
|
| 953. |
+  |
→ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF+CH2*=>C2HF+H 3.000000e+13 0.000 0.000
|
| 954. |
+  |
→ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.5 | +5.2 | +5.6 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF+CH4=>C2H3F+H 5.000000e+12 0.000 10.000
|
| 955. |
+  |
→ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+CF=>C2H2+CH2F 1.000000e+13 0.000 0.000
|
| 956. |
+  |
→ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +5.3 | +5.8 | +6.1 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF+CH2O=>CHF+HCO 1.000000e+13 0.000 8.000
|
| 957. |
+  |
→ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF+HCO=>CHF+CO 1.000000e+13 0.000 0.000
|
| 958. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.5 | +7.0 | +9.6 | +10.8 |
|---|
Arrhenius(A=(2.48e+25,'s^-1'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHFO=CO+HF 2.480000e+25 -3.000 43.000
|
| 959. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CFO+F=CF2O 1.000000e+12 0.000 0.000
|
| 960. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.7 | +7.2 | +7.6 |
|---|
Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHFO+H=CFO+H2 1.100000e+08 1.770 3.000
|
| 961. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.7 | +2.9 | +4.5 | +5.4 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2O+H=CFO+HF 2.400000e+07 1.880 35.900
DUPLICATE
! Library reaction: Unclassified
CF2O+H=CFO+HF 1.200000e+10 0.830 22.300
DUPLICATE
! Library reaction: Unclassified
CF2O+H=CFO+HF 5.500000e+08 1.420 18.900
DUPLICATE
|
| 964. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -8.7 | -2.1 | +0.4 | +1.8 |
|---|
Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2O+H2O=>CO2+HF+HF 7.400000e-03 3.840 25.100
|
| 965. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.3 | +6.5 | +6.6 |
|---|
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHFO+O=CFO+OH 9.000000e+12 0.000 3.080
|
| 966. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.9 | +7.0 | +7.2 |
|---|
Arrhenius(A=(1.72e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHFO+OH=CFO+H2O 1.720000e+09 1.180 -0.447
|
| 967. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.3 | -0.0 | +1.9 | +3.0 |
|---|
Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2O+OH=>CO2+F+HF 2.700000e+03 2.380 21.000
|
| 968. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +4.1 | +4.4 | +4.6 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CFO+H2O2=CHFO+HO2 1.000000e+11 0.000 3.900
|
| 969. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.3 | +5.0 | +5.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CHFO=CFO+CH4 2.000000e+12 0.000 9.000
|
| 970. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.3 | +5.0 | +5.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CHFO=CFO+CH3F 2.000000e+12 0.000 9.000
|
| 971. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.3 | +5.0 | +5.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+CHFO=CFO+CH2F2 2.000000e+12 0.000 9.000
|
| 972. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.3 | +5.0 | +5.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CHFO=CFO+CHF3 2.000000e+12 0.000 9.000
|
| 973. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +5.2 | +5.6 | +5.8 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CHFO=C2H4+CFO 2.000000e+12 0.000 5.000
|
| 974. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CFO+O=CO2+F 3.000000e+13 0.000 0.000
|
| 975. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CFO+OH=CO2+HF 3.000000e+13 0.000 0.000
|
| 976. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CFO+HO2=>CO2+F+OH 3.000000e+13 0.000 0.000
|
| 977. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CFO+CH3=CH2CO+HF 2.700000e+13 0.000 0.000
|
| 978. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CFO+CH2F=CHFCO+HF 2.700000e+13 0.000 0.000
|
| 979. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CFO+CFO=CF2O+CO 2.230000e+13 0.000 0.318
|
| 980. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -12.8 | +0.3 | +4.7 | +6.9 |
|---|
Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CH2F=C2H4+HF 2.630000e+13 0.000 59.900
|
| 981. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -13.2 | +0.4 | +4.9 | +7.1 |
|---|
Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF2=C2H3F+HF 7.940000e+13 0.000 61.900
|
| 982. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -16.0 | -1.0 | +4.0 | +6.5 |
|---|
Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF3=C2H2F2+HF 1.000000e+14 0.000 68.700
|
| 983. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.1 | -0.3 | +4.2 | +6.5 |
|---|
Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2F=C2H3F+HF 2.500000e+13 0.000 62.900
|
| 984. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -16.1 | -1.0 | +4.0 | +6.5 |
|---|
Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF2=C2H2F2+HF 1.260000e+14 0.000 69.100
|
| 985. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -15.6 | -1.3 | +3.5 | +5.9 |
|---|
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF2=C2H2F2+HF 1.000000e+13 0.000 65.400
|
| 986. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -17.5 | -2.0 | +3.1 | +5.7 |
|---|
Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF3=C2HF3+HF 2.630000e+13 0.000 70.700
|
| 987. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -17.0 | -1.9 | +3.2 | +5.7 |
|---|
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF2=C2HF3+HF 2.000000e+13 0.000 69.400
|
| 988. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -17.7 | -2.0 | +3.2 | +5.8 |
|---|
Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF3=C2F4+HF 4.000000e+13 0.000 71.600
|
| 989. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.4 | +7.2 | +7.0 |
|---|
Arrhenius(A=(1.44e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(1730,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2+H=C2H4+HF 1.440000e+20 -2.120 1.730
|
| 990. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.3 | +7.1 | +6.8 |
|---|
Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF+H=C2H4+HF 2.270000e+20 -2.210 1.950
|
| 991. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.1 | +6.7 | +6.4 |
|---|
Arrhenius(A=(2.06e+23,'cm^3/(mol*s)'), n=-3.23, Ea=(2280,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF+H=C2H3F+HF 2.060000e+23 -3.230 2.280
|
| 992. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.7 | +7.6 | +7.5 |
|---|
Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CH2+H=C2H3F+HF 5.240000e+16 -0.933 0.880
|
| 993. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.5 | +7.4 |
|---|
Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF2+H=C2H3F+HF 2.090000e+16 -0.854 0.848
|
| 994. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.0 | +6.7 | +6.5 |
|---|
Arrhenius(A=(1.86e+20,'cm^3/(mol*s)'), n=-2.29, Ea=(1750,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF+H=C2H2F2+HF 1.860000e+20 -2.290 1.750
|
| 995. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.6 | +6.3 | +6.1 |
|---|
Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF+H=C2H2F2+HF 9.950000e+19 -2.340 1.780
|
| 996. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +6.8 | +6.5 | +6.3 |
|---|
Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+H=C2H2F2+HF 6.320000e+19 -2.210 1.630
|
| 997. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.4 | +6.1 | +5.9 |
|---|
Arrhenius(A=(3.36e+19,'cm^3/(mol*s)'), n=-2.26, Ea=(1660,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+H=C2H2F2+HF 3.360000e+19 -2.260 1.660
|
| 998. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.7 | +7.5 | +7.3 |
|---|
Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CH2+H=C2H2F2+HF 1.120000e+21 -2.270 2.240
|
| 999. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.2 | +6.9 | +6.6 |
|---|
Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CHF+H=C2HF3+HF 6.560000e+24 -3.570 4.225
|
| 1000. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +6.8 | +6.5 | +6.3 |
|---|
Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF2+H=C2HF3+HF 1.810000e+22 -2.920 3.070
|
| 1001. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.2 | +7.0 | +6.8 |
|---|
Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CF2+H=C2F4+HF 1.410000e+21 -2.400 3.630
|
| 1002. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.3 | +7.5 | +7.6 |
|---|
Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2+H=CH2F+CH3 3.800000e+11 0.635 0.633
|
| 1003. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.2 | +7.4 |
|---|
Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF+H=CH2F+CH3 3.470000e+10 0.900 1.370
|
| 1004. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.6 | +7.7 | +7.8 |
|---|
Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF+H=CH2F+CH2F 1.790000e+14 -0.105 1.320
|
| 1005. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.7 | +7.1 | +7.4 |
|---|
Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CH2+H=CH3+CHF2 2.020000e+06 2.160 0.451
|
| 1006. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +6.4 | +7.0 | +7.3 |
|---|
Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF2+H=CH3+CHF2 1.620000e+05 2.500 1.370
|
| 1007. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.4 | +7.6 | +7.7 |
|---|
Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF+H=CH2F+CHF2 6.360000e+12 0.318 1.460
|
| 1008. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.3 | +7.4 | +7.5 |
|---|
Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+H=CH2F+CHF2 3.640000e+12 0.329 1.180
|
| 1009. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +7.2 | +7.6 | +7.8 |
|---|
Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CH2+H=CF3+CH3 2.480000e+11 0.816 2.870
|
| 1010. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +7.4 | +7.6 | +7.7 |
|---|
Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CHF+H=CF3+CH2F 4.280000e+16 -0.740 4.750
|
| 1011. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +7.3 | +7.4 | +7.5 |
|---|
Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF2+H=CHF2+CHF2 3.250000e+15 -0.524 3.000
|
| 1012. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.4 | +7.6 | +7.7 |
|---|
Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CF2+H=CF3+CHF2 4.370000e+16 -0.746 4.360
|
| 1013. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +1.8 | +0.9 | +0.1 |
|---|
Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2+H=CH3-CH2F 1.190000e+35 -8.510 8.140
|
| 1014. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +3.7 | +2.6 | +1.7 |
|---|
Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF+H=CH3-CH2F 9.570000e+38 -9.240 7.360
|
| 1015. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +5.0 | +3.7 | +2.7 |
|---|
Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF+H=CH2F-CH2F 1.560000e+45 -10.800 8.070
|
| 1016. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +2.8 | +1.7 | +0.8 |
|---|
Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CH2+H=CH3-CHF2 2.960000e+37 -9.050 7.160
|
| 1017. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +4.2 | +3.0 | +2.1 |
|---|
Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF2+H=CH3-CHF2 3.110000e+40 -9.590 7.190
|
| 1018. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +4.6 | +3.3 | +2.3 |
|---|
Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF+H=CH2F-CHF2 1.200000e+44 -10.600 7.520
|
| 1019. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +4.3 | +3.0 | +1.9 |
|---|
Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+H=CH2F-CHF2 2.740000e+43 -10.500 7.670
|
| 1020. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +5.7 | +4.5 | +3.5 |
|---|
Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CH2+H=CH3-CF3 7.270000e+42 -9.860 7.360
|
| 1021. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +6.2 | +5.0 | +3.9 |
|---|
Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF2+H=CHF2-CHF2 3.770000e+46 -10.800 8.980
|
| 1022. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +10.1 | +7.8 | +6.2 | +5.0 |
|---|
Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CF2+H=CHF2-CF3 1.120000e+47 -10.800 4.100
|
| 1023. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.3 | +7.1 | +6.9 |
|---|
Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH3=C2H4+HF 1.850000e+19 -1.860 1.870
|
| 1024. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +6.9 | +6.6 | +6.4 |
|---|
Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH2F=C2H3F+HF 7.560000e+21 -2.790 2.590
|
| 1025. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.2 | +7.2 | +7.1 |
|---|
Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CHF2=C2H3F+HF 1.300000e+15 -0.586 0.634
|
| 1026. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +6.9 | +6.7 | +6.5 |
|---|
Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CHF2=C2H2F2+HF 3.880000e+20 -2.350 2.888
|
| 1027. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.5 | +6.3 | +6.1 |
|---|
Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CHF2=C2H2F2+HF 2.230000e+20 -2.410 2.910
|
| 1028. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.2 | +7.1 |
|---|
Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH3=C2H2F2+HF 5.530000e+19 -1.940 2.440
|
| 1029. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.6 | +6.6 | +6.5 |
|---|
Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+CHF2=C2HF3+HF 2.200000e+19 -1.950 4.100
|
| 1030. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.4 | +6.5 | +6.5 |
|---|
Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CHF2=C2F4+HF 7.000000e+16 -1.170 4.330
|
| 1031. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +5.4 | +4.6 | +4.0 |
|---|
Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH3=CH3-CH2F 1.570000e+31 -6.270 4.440
|
| 1032. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +6.5 | +6.0 | +5.6 |
|---|
Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH2F=CH2F-CH2F 2.370000e+24 -3.790 2.290
|
| 1033. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +5.0 | +4.0 | +3.3 |
|---|
Arrhenius(A=(1.93e+35,'cm^3/(mol*s)'), n=-7.69, Ea=(5760,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CHF2=CH3-CHF2 1.930000e+35 -7.690 5.760
|
| 1034. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +6.4 | +5.4 | +4.6 |
|---|
Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CHF2=CH2F-CHF2 9.610000e+38 -8.360 6.940
|
| 1035. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +6.2 | +5.4 | +4.8 |
|---|
Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH3=CH3-CF3 1.780000e+33 -6.640 5.020
|
| 1036. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.1 | +6.7 | +6.4 |
|---|
Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+CHF2=CHF2-CHF2 2.260000e+24 -3.500 3.360
|
| 1037. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.0 | +6.6 | +6.2 |
|---|
Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CHF2=CHF2-CF3 2.610000e+26 -4.160 4.100
|
| 1038. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.1 | +7.0 | +6.2 | +5.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.1 | +7.1 | +6.6 | +5.7 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CF3(+M)=CF3-CF3(+M) 9.690e+10 0.770 0.000
LOW/ 2.120e+60 -12.510 5.910 /
TROE/ 6.900e-02 260 880 0 /
|
| 1039. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.6 | +4.5 | +5.1 | +5.5 |
|---|
Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2+H=CH3-CHF+H 1.870000e+01 3.100 0.137
|
| 1040. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +4.2 | +5.0 | +5.5 |
|---|
Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CH2+H=CH3-CF2+H 1.590000e-03 4.350 0.157
|
| 1041. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +4.0 | +4.8 | +5.3 |
|---|
Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+H=CHF2-CHF+H 6.400000e-01 3.530 1.830
|
| 1042. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.1 | +2.4 | +4.6 | +5.7 |
|---|
Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CF3+H=CF3-CF2+HF 1.000000e+15 0.000 30.000
|
| 1043. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2*+CH3F=C2H4+HF 3.000000e+13 0.000 0.000
|
| 1044. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2*+CH2F2=C2H3F+HF 2.000000e+13 0.000 0.000
|
| 1045. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2*+CHF3=C2H2F2+HF 1.000000e+13 0.000 0.000
|
| 1046. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.9 | +0.8 | +3.1 | +4.2 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF4+CH2*=C2HF3+HF 4.000000e+13 0.000 31.000
|
| 1047. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +4.3 | +5.4 | +6.0 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH4+CHF=C2H4+HF 4.000000e+13 0.000 15.000
|
| 1048. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +4.2 | +5.3 | +5.8 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3F+CHF=C2H3F+HF 3.000000e+13 0.000 15.000
|
| 1049. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.4 | +3.7 | +4.8 | +5.4 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F2+CHF=C2H2F2+HF 1.000000e+13 0.000 15.000
|
| 1050. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.4 | +3.7 | +4.8 | +5.4 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F2+CHF=C2H2F2+HF 1.000000e+13 0.000 15.000
|
| 1051. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.4 | +3.7 | +4.8 | +5.4 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+CHF3=C2HF3+HF 1.000000e+13 0.000 15.000
|
| 1052. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.9 | +0.8 | +3.1 | +4.2 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF4+CHF=C2F4+HF 4.000000e+13 0.000 31.000
|
| 1053. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.3 | -1.4 | +1.6 | +3.1 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CH4=C2H3F+HF 4.000000e+13 0.000 41.000
|
| 1054. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.7 | -1.8 | +1.2 | +2.7 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CH3F=C2H2F2+HF 1.500000e+13 0.000 41.000
|
| 1055. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.7 | -1.8 | +1.2 | +2.7 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CH3F=C2H2F2+HF 1.500000e+13 0.000 41.000
|
| 1056. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.6 | -1.7 | +1.3 | +2.8 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CH2F2=C2HF3+HF 2.000000e+13 0.000 41.000
|
| 1057. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.9 | -2.0 | +1.0 | +2.5 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CHF3=C2F4+HF 1.000000e+13 0.000 41.000
|
| 1058. |
+  |
→ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.7 | -3.5 | +0.2 | +2.0 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(51000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CF4=>CF3-CF3 4.000000e+13 0.000 51.000
|
| 1059. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.7 | +7.0 | +7.1 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH3=CH4+CHF 3.000000e+13 0.000 3.400
|
| 1060. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +6.4 | +6.8 | +7.0 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH2F=CH3F+CHF 3.000000e+13 0.000 4.800
|
| 1061. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +6.0 | +6.4 | +6.5 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CHF2=CH2F2+CHF 1.000000e+13 0.000 4.400
|
| 1062. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.5 | +6.8 | +7.0 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH2F=CHF+CHF3 3.000000e+13 0.000 4.600
|
| 1063. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.2 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CHF2=CF2+CH4 2.500000e+13 0.000 0.800
|
| 1064. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +7.0 | +7.2 | +7.2 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CHF2=CF2+CH3F 3.000000e+13 0.000 2.200
|
| 1065. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +7.1 | +7.2 | +7.3 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+CHF2=CF2+CH2F2 3.000000e+13 0.000 1.600
|
| 1066. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +7.0 | +7.2 | +7.3 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CHF2=CF2+CHF3 3.000000e+13 0.000 2.000
|
| 1067. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +5.6 | +6.5 | +7.0 |
|---|
Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CH2F+H=CH2F-CH2+H2 5.500000e+08 1.600 9.100
|
| 1068. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +5.9 | +6.7 | +7.1 |
|---|
Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CH2F+O=CH2F-CH2+OH 2.900000e+08 1.600 6.100
|
| 1069. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.3 | +6.7 | +6.9 |
|---|
Arrhenius(A=(5.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CH2F+OH=CH2F-CH2+H2O 5.500000e+07 1.600 1.093
|
| 1070. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +5.3 | +6.3 | +6.8 |
|---|
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CH2F+H=CH3-CHF+H2 3.300000e+08 1.600 9.100
|
| 1071. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.7 | +6.4 | +6.8 |
|---|
Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CH2F+O=CH3-CHF+OH 1.600000e+08 1.600 6.100
|
| 1072. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +6.1 | +6.4 | +6.7 |
|---|
Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CH2F+OH=CH3-CHF+H2O 3.300000e+07 1.600 1.093
|
| 1073. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.9 | +5.9 | +6.4 |
|---|
Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF2+H=CHF2-CH2+H2 1.500000e+08 1.600 9.600
|
| 1074. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +6.2 | +7.0 | +7.4 |
|---|
Arrhenius(A=(7.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF2+O=CHF2-CH2+OH 7.500000e+08 1.600 6.600
|
| 1075. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.7 | +6.1 | +6.3 |
|---|
Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1132,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF2+OH=CHF2-CH2+H2O 1.540000e+07 1.600 1.132
|
| 1076. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.9 | +4.4 | +5.4 | +5.9 |
|---|
Arrhenius(A=(4.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(9300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF2+H=CH3-CF2+H2 4.400000e+07 1.600 9.300
|
| 1077. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +4.8 | +5.5 | +5.9 |
|---|
Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.6, Ea=(6300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF2+O=CH3-CF2+OH 2.200000e+07 1.600 6.300
|
| 1078. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +5.2 | +5.5 | +5.8 |
|---|
Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(1332,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF2+OH=CH3-CF2+H2O 4.400000e+06 1.600 1.332
|
| 1079. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.0 | +5.1 | +6.2 | +6.8 |
|---|
Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=1.1, Ea=(12700,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF3+H=CF3-CH2+H2 4.000000e+10 1.100 12.700
|
| 1080. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.0 | +5.5 | +6.4 | +6.9 |
|---|
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF3+O=CF3-CH2+OH 2.000000e+10 1.100 9.700
|
| 1081. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +5.9 | +6.4 | +6.7 |
|---|
Arrhenius(A=(4.08e+09,'cm^3/(mol*s)'), n=1.1, Ea=(4670,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF3+OH=CF3-CH2+H2O 4.080000e+09 1.100 4.670
|
| 1082. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +5.8 | +6.8 | +7.3 |
|---|
Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2F+H=CH2F-CHF+H2 6.000000e+08 1.700 9.600
|
| 1083. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +6.1 | +6.9 | +7.4 |
|---|
Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2F+O=CH2F-CHF+OH 3.000000e+08 1.700 6.600
|
| 1084. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.5 | +7.0 | +7.2 |
|---|
Arrhenius(A=(6.16e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1610,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2F+OH=CH2F-CHF+H2O 6.160000e+07 1.700 1.610
|
| 1085. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.6 | +5.3 | +6.3 | +6.8 |
|---|
Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF2+H=CHF2-CHF+H2 2.000000e+08 1.700 9.800
|
| 1086. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.6 | +5.6 | +6.4 | +6.9 |
|---|
Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF2+O=CHF2-CHF+OH 1.000000e+08 1.700 6.800
|
| 1087. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +6.0 | +6.4 | +6.7 |
|---|
Arrhenius(A=(2.05e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF2+OH=CHF2-CHF+H2O 2.050000e+07 1.700 1.800
|
| 1088. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.8 | +4.7 | +5.8 | +6.4 |
|---|
Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF2+H=CH2F-CF2+H2 1.000000e+08 1.700 11.000
|
| 1089. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +5.1 | +5.9 | +6.4 |
|---|
Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF2+O=CH2F-CF2+OH 5.000000e+07 1.700 8.000
|
| 1090. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +5.5 | +6.0 | +6.3 |
|---|
Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF2+OH=CH2F-CF2+H2O 1.060000e+07 1.700 3.000
|
| 1091. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +5.1 | +6.2 | +6.8 |
|---|
Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(10500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF3+H=CF3-CHF+H2 2.000000e+08 1.700 10.500
|
| 1092. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +5.5 | +6.3 | +6.8 |
|---|
Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(7500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF3+O=CF3-CHF+OH 1.000000e+08 1.700 7.500
|
| 1093. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.9 | +6.4 | +6.7 |
|---|
Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2524,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF3+OH=CF3-CHF+H2O 2.100000e+07 1.700 2.524
|
| 1094. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.2 | +4.0 | +5.1 | +5.7 |
|---|
Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(10600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF2+H=CHF2-CF2+H2 1.600000e+07 1.700 10.600
|
| 1095. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +5.3 | +6.2 | +6.7 |
|---|
Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(7600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF2+O=CHF2-CF2+OH 8.000000e+07 1.700 7.600
|
| 1096. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +5.7 | +6.2 | +6.5 |
|---|
Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2643,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF2+OH=CHF2-CF2+H2O 1.600000e+07 1.700 2.643
|
| 1097. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +3.7 | +4.7 | +5.3 |
|---|
Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF3+H=CF3-CF2+H2 1.400000e+07 1.600 10.200
|
| 1098. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.0 | +5.1 | +5.9 | +6.3 |
|---|
Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF3+O=CF3-CF2+OH 7.000000e+07 1.600 7.200
|
| 1099. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +5.5 | +5.9 | +6.2 |
|---|
Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF3+OH=CF3-CF2+H2O 1.400000e+07 1.600 2.246
|
| 1100. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +3.7 | +3.8 | +3.8 |
|---|
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF+H2O2=CH3-CH2F+HO2 9.000000e+09 0.000 1.000
|
| 1101. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +3.7 | +3.8 | +3.8 |
|---|
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF2+H2O2=CH3-CHF2+HO2 9.000000e+09 0.000 1.000
|
| 1102. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +3.7 | +3.8 | +3.8 |
|---|
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2+H2O2=CH3-CH2F+HO2 9.000000e+09 0.000 1.000
|
| 1103. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +3.7 | +3.8 | +3.8 |
|---|
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF+H2O2=CH2F-CH2F+HO2 9.000000e+09 0.000 1.000
|
| 1104. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +3.7 | +3.8 | +3.8 |
|---|
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+H2O2=CH2F-CHF2+HO2 9.000000e+09 0.000 1.000
|
| 1105. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +3.7 | +3.8 | +3.8 |
|---|
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CH2+H2O2=CH3-CHF2+HO2 9.000000e+09 0.000 1.000
|
| 1106. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +3.7 | +3.8 | +3.8 |
|---|
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF+H2O2=CH2F-CHF2+HO2 9.000000e+09 0.000 1.000
|
| 1107. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +3.7 | +3.8 | +3.8 |
|---|
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF2+H2O2=CHF2-CHF2+HO2 9.000000e+09 0.000 1.000
|
| 1108. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +3.7 | +3.8 | +3.8 |
|---|
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CH2+H2O2=CH3-CF3+HO2 9.000000e+09 0.000 1.000
|
| 1109. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +3.7 | +3.8 | +3.8 |
|---|
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CHF+H2O2=CH2F-CF3+HO2 9.000000e+09 0.000 1.000
|
| 1110. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +3.7 | +3.8 | +3.8 |
|---|
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CF2+H2O2=CHF2-CF3+HO2 9.000000e+09 0.000 1.000
|
| 1111. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.6 | +2.4 | +3.3 | +3.8 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CH3-CH2F=CH2F-CH2+CH4 2.000000e+11 0.000 13.400
|
| 1112. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.1 | +3.8 | +4.2 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH3-CH2F=C2H4+CH2F-CH2 2.000000e+11 0.000 10.000
|
| 1113. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.8 | +3.0 | +3.7 | +4.1 |
|---|
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CH3-CH2F=CH3-CHF+CH4 1.500000e+11 0.000 10.000
|
| 1114. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.1 | +3.6 | +4.2 | +4.4 |
|---|
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH3-CH2F=C2H4+CH3-CHF 1.500000e+11 0.000 7.000
|
| 1115. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.1 | +2.7 | +3.6 | +4.0 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CH3-CHF2=CH4+CHF2-CH2 2.000000e+11 0.000 12.000
|
| 1116. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.4 | +3.3 | +4.0 | +4.3 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH3-CHF2=C2H4+CHF2-CH2 2.000000e+11 0.000 9.000
|
| 1117. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.5 | +2.7 | +3.4 | +3.8 |
|---|
Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CH3-CHF2=CH3-CF2+CH4 8.000000e+10 0.000 10.000
|
| 1118. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.8 | +3.4 | +3.9 | +4.1 |
|---|
Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH3-CHF2=C2H4+CH3-CF2 8.000000e+10 0.000 7.000
|
| 1119. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.1 | +2.7 | +3.6 | +4.0 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CH3-CF3=CF3-CH2+CH4 2.000000e+11 0.000 12.000
|
| 1120. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.4 | +3.3 | +4.0 | +4.3 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH3-CF3=C2H4+CF3-CH2 2.000000e+11 0.000 9.000
|
| 1121. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.2 | +4.0 | +4.3 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2F+CH3=CH2F-CHF+CH4 3.000000e+11 0.000 10.400
|
| 1122. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +3.9 | +4.5 | +4.7 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH2F-CH2F=C2H4+CH2F-CHF 3.000000e+11 0.000 7.000
|
| 1123. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.1 | +3.8 | +4.2 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF2+CH3=CH4+CHF2-CHF 2.000000e+11 0.000 10.000
|
| 1124. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +3.8 | +4.3 | +4.5 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH2F-CHF2=C2H4+CHF2-CHF 2.000000e+11 0.000 7.000
|
| 1125. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.8 | +2.9 | +3.6 | +4.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF2+CH3=CH2F-CF2+CH4 1.000000e+11 0.000 9.600
|
| 1126. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.9 | +3.5 | +4.0 | +4.2 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH2F-CHF2=C2H4+CH2F-CF2 1.000000e+11 0.000 7.000
|
| 1127. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.1 | +3.8 | +4.2 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF3+CH3=CF3-CHF+CH4 2.000000e+11 0.000 10.000
|
| 1128. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +3.8 | +4.3 | +4.5 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH2F-CF3=C2H4+CF3-CHF 2.000000e+11 0.000 7.000
|
| 1129. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +3.3 | +4.0 | +4.4 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CHF2-CHF2=CH4+CHF2-CF2 3.000000e+11 0.000 10.000
|
| 1130. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +3.9 | +4.5 | +4.7 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CHF2-CHF2=C2H4+CHF2-CF2 3.000000e+11 0.000 7.000
|
| 1131. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.6 | +2.7 | +3.4 | +3.7 |
|---|
Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CHF2-CF3=CF3-CF2+CH4 5.700000e+10 0.000 9.500
|
| 1132. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +3.2 | +3.8 | +4.0 |
|---|
Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CHF2-CF3=C2H4+CF3-CF2 6.000000e+10 0.000 7.000
|
| 1133. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.4 | +2.2 | +3.0 | +3.5 |
|---|
Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5+CHF2-CF3=C2H6+CF3-CF2 5.700000e+10 0.000 11.800
|
| 1134. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.1 | +2.4 | +3.2 | +3.6 |
|---|
Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4OH+CHF2-CF3=C2H5OH+CF3-CF2 5.700000e+10 0.000 10.600
|
| 1135. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.2 | +1.3 | +2.4 | +3.0 |
|---|
Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOH+CHF2-CF3=C2H5OH+CF3-CF2 5.700000e+10 0.000 15.900
|
| 1136. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +2.8 | +3.5 | +3.8 |
|---|
Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CH2O+CHF2-CF3=C2H5OH+CF3-CF2 5.700000e+10 0.000 8.900
|
| 1137. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.4 | +2.5 | +3.4 | +3.9 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH3-CH2F=CH2F-CH2+CH3F 2.000000e+11 0.000 13.000
|
| 1138. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.8 | +3.0 | +3.7 | +4.1 |
|---|
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH3-CH2F=CH3-CHF+CH3F 1.500000e+11 0.000 10.000
|
| 1139. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.1 | +2.7 | +3.6 | +4.0 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH3-CHF2=CH3F+CHF2-CH2 2.000000e+11 0.000 12.000
|
| 1140. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.5 | +2.7 | +3.4 | +3.8 |
|---|
Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH3-CHF2=CH3-CF2+CH3F 8.000000e+10 0.000 10.000
|
| 1141. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.1 | +2.7 | +3.6 | +4.0 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH3-CF3=CF3-CH2+CH3F 2.000000e+11 0.000 12.000
|
| 1142. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +3.3 | +4.0 | +4.4 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH2F-CH2F=CH2F-CHF+CH3F 3.000000e+11 0.000 10.000
|
| 1143. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.1 | +3.8 | +4.2 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH2F-CHF2=CH3F+CHF2-CHF 2.000000e+11 0.000 10.000
|
| 1144. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.6 | +2.8 | +3.5 | +3.9 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH2F-CHF2=CH2F-CF2+CH3F 1.000000e+11 0.000 10.000
|
| 1145. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.1 | +3.8 | +4.2 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CH2F-CF3=CF3-CHF+CH3F 2.000000e+11 0.000 10.000
|
| 1146. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.1 | +3.9 | +4.3 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CHF2-CHF2=CH3F+CHF2-CF2 3.000000e+11 0.000 11.000
|
| 1147. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.1 | +3.8 | +4.2 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CHF2-CF3=CF3-CF2+CH3F 2.000000e+11 0.000 10.000
|
| 1148. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.4 | +2.5 | +3.4 | +3.9 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CH2F+CHF2=CH2F-CH2+CH2F2 2.000000e+11 0.000 13.000
|
| 1149. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.8 | +3.0 | +3.7 | +4.1 |
|---|
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CH2F+CHF2=CH2F2+CH3-CHF 1.500000e+11 0.000 10.000
|
| 1150. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.1 | +2.7 | +3.6 | +4.0 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF2+CHF2=CH2F2+CHF2-CH2 2.000000e+11 0.000 12.000
|
| 1151. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.5 | +2.7 | +3.4 | +3.8 |
|---|
Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF2+CHF2=CH2F2+CH3-CF2 8.000000e+10 0.000 10.000
|
| 1152. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.1 | +2.7 | +3.6 | +4.0 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF3+CHF2=CF3-CH2+CH2F2 2.000000e+11 0.000 12.000
|
| 1153. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +3.3 | +4.0 | +4.4 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2F+CHF2=CH2F-CHF+CH2F2 3.000000e+11 0.000 10.000
|
| 1154. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.1 | +3.8 | +4.2 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF2+CHF2=CH2F2+CHF2-CHF 2.000000e+11 0.000 10.000
|
| 1155. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.6 | +2.8 | +3.5 | +3.9 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF2+CHF2=CH2F-CF2+CH2F2 1.000000e+11 0.000 10.000
|
| 1156. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.1 | +3.8 | +4.2 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF3+CHF2=CF3-CHF+CH2F2 2.000000e+11 0.000 10.000
|
| 1157. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +3.3 | +4.0 | +4.4 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+CHF2-CHF2=CH2F2+CHF2-CF2 3.000000e+11 0.000 10.000
|
| 1158. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.1 | +3.8 | +4.2 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2+CHF2-CF3=CF3-CF2+CH2F2 2.000000e+11 0.000 10.000
|
| 1159. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.2 | +4.8 | +5.1 |
|---|
Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH3-CH2F=CH2F-CH2+CHF3 9.500000e+11 0.000 8.200
|
| 1160. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.2 | +4.8 | +5.1 |
|---|
Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH3-CH2F=CH3-CHF+CHF3 9.500000e+11 0.000 8.200
|
| 1161. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.4 | +2.9 | +3.5 | +3.7 |
|---|
Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH3-CHF2=CHF2-CH2+CHF3 3.100000e+10 0.000 7.100
|
| 1162. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.4 | +2.9 | +3.5 | +3.7 |
|---|
Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH3-CHF2=CH3-CF2+CHF3 3.100000e+10 0.000 7.100
|
| 1163. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.3 | +3.2 | +4.2 | +4.7 |
|---|
Arrhenius(A=(1.45e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH3-CF3=CF3-CH2+CHF3 1.450000e+12 0.000 13.500
|
| 1164. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.0 | +4.6 | +4.9 |
|---|
Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH2F-CH2F=CH2F-CHF+CHF3 5.000000e+11 0.000 7.600
|
| 1165. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +3.9 | +4.4 | +4.7 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH2F-CHF2=CHF2-CHF+CHF3 3.000000e+11 0.000 7.200
|
| 1166. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.8 | +3.6 | +4.1 | +4.4 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH2F-CHF2=CH2F-CF2+CHF3 2.000000e+11 0.000 8.000
|
| 1167. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.1 | +4.5 | +4.8 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH2F-CF3=CF3-CHF+CHF3 3.000000e+11 0.000 6.400
|
| 1168. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.6 | +3.2 | +4.0 | +4.5 |
|---|
Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CHF2-CHF2=CHF2-CF2+CHF3 5.700000e+11 0.000 11.900
|
| 1169. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +2.9 | +3.7 | +4.0 |
|---|
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CHF2-CF3=CF3-CF2+CHF3 1.400000e+11 0.000 10.100
|
| 1170. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +4.7 | +4.3 | +4.0 |
|---|
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF+O2=C2H3F+HO2 2.560000e+19 -2.770 1.977
|
| 1171. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +4.7 | +4.3 | +4.0 |
|---|
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF2+O2=C2H2F2+HO2 2.560000e+19 -2.770 1.977
|
| 1172. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +4.7 | +4.3 | +4.0 |
|---|
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2+O2=C2H3F+HO2 2.560000e+19 -2.770 1.977
|
| 1173. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +4.7 | +4.3 | +4.0 |
|---|
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF+O2=C2H2F2+HO2 2.560000e+19 -2.770 1.977
|
| 1174. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +4.7 | +4.3 | +4.0 |
|---|
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+O2=C2HF3+HO2 2.560000e+19 -2.770 1.977
|
| 1175. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +4.7 | +4.3 | +4.0 |
|---|
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CH2+O2=C2H2F2+HO2 2.560000e+19 -2.770 1.977
|
| 1176. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +4.7 | +4.3 | +4.0 |
|---|
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF+O2=C2HF3+HO2 2.560000e+19 -2.770 1.977
|
| 1177. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +4.7 | +4.3 | +4.0 |
|---|
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF2+O2=C2F4+HO2 2.560000e+19 -2.770 1.977
|
| 1178. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -12.1 | -2.5 | +0.7 | +2.3 |
|---|
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CH2+O2=>CF3+CH2O+O 1.300000e+13 0.000 44.000
|
| 1179. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.9 | +2.1 | +3.8 | +4.6 |
|---|
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CHF+O2=>CF3+CHFO+O 1.300000e+13 0.000 23.000
|
| 1180. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.9 | +2.1 | +3.8 | +4.6 |
|---|
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CF2+O2=>CF2O+CF3+O 1.300000e+13 0.000 23.000
|
| 1181. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2+O=CH2CO+H+HF 6.600000e+13 0.000 0.000
|
| 1182. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CH2+O=CHFCO+H+HF 6.600000e+13 0.000 0.000
|
| 1183. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CH2+O=CF2CO+H+HF 6.600000e+13 0.000 0.000
|
| 1184. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF+O=CH2CO+H+HF 4.400000e+13 0.000 0.000
|
| 1185. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF+O=CHFCO+H+HF 4.400000e+13 0.000 0.000
|
| 1186. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF+O=CF2CO+H+HF 4.400000e+13 0.000 0.000
|
| 1187. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CHF+O=>CF3+CFO+H 4.400000e+13 0.000 0.000
|
| 1188. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF2+O=CH2CO+F+HF 2.200000e+13 0.000 0.000
|
| 1189. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+O=CHFCO+F+HF 2.200000e+13 0.000 0.000
|
| 1190. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF2+O=CF2CO+F+HF 2.200000e+13 0.000 0.000
|
| 1191. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CF2+O=>CF3+CFO+F 2.200000e+13 0.000 0.000
|
| 1192. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2+O=CH2F+CH2O 3.300000e+13 0.000 0.000
|
| 1193. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CH2+O=CH2O+CHF2 3.300000e+13 0.000 0.000
|
| 1194. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CH2+O=CF3+CH2O 3.300000e+13 0.000 0.000
|
| 1195. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF+O=CH3+CHFO 2.200000e+13 0.000 0.000
|
| 1196. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF+O=CH2F+CHFO 2.200000e+13 0.000 0.000
|
| 1197. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF+O=CHF2+CHFO 2.200000e+13 0.000 0.000
|
| 1198. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CHF+O=CF3+CHFO 2.200000e+13 0.000 0.000
|
| 1199. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF2+O=CF2O+CH3 1.100000e+13 0.000 0.000
|
| 1200. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+O=CF2O+CH2F 1.100000e+13 0.000 0.000
|
| 1201. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF2+O=CF2O+CHF2 1.100000e+13 0.000 0.000
|
| 1202. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CF2+O=CF2O+CF3 1.100000e+13 0.000 0.000
|
| 1203. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2+OH=>CH2CO+H2+HF 6.600000e+13 0.000 0.000
|
| 1204. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CH2+OH=>CHFCO+H2+HF 6.600000e+13 0.000 0.000
|
| 1205. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CH2+OH=>CF2CO+H2+HF 6.600000e+13 0.000 0.000
|
| 1206. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF+OH=>CH2CO+H2+HF 4.400000e+13 0.000 0.000
|
| 1207. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF+OH=>CH2CO+HF+HF 4.400000e+13 0.000 0.000
|
| 1208. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF+OH=>CHFCO+HF+HF 4.400000e+13 0.000 0.000
|
| 1209. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CHF+OH=>CF2CO+HF+HF 4.400000e+13 0.000 0.000
|
| 1210. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF2+OH=>CH2CO+HF+HF 2.200000e+13 0.000 0.000
|
| 1211. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+OH=>CHFCO+HF+HF 2.200000e+13 0.000 0.000
|
| 1212. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF2+OH=>CF2CO+HF+HF 2.200000e+13 0.000 0.000
|
| 1213. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CF2+OH=>CF3+CFO+HF 2.200000e+13 0.000 0.000
|
| 1214. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +7.2 | +7.4 | +7.5 |
|---|
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2+OH=C2H3F+H2O 6.600000e+13 0.000 3.000
|
| 1215. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +7.0 | +7.2 | +7.3 |
|---|
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CH2+OH=C2H2F2+H2O 4.400000e+13 0.000 3.000
|
| 1216. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +7.2 | +7.4 | +7.5 |
|---|
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF+OH=C2H3F+H2O 6.600000e+13 0.000 3.000
|
| 1217. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +7.0 | +7.2 | +7.3 |
|---|
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF+OH=C2H2F2+H2O 4.400000e+13 0.000 3.000
|
| 1218. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.7 | +6.9 | +7.0 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF+OH=C2HF3+H2O 2.200000e+13 0.000 3.000
|
| 1219. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +7.2 | +7.4 | +7.5 |
|---|
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF2+OH=C2H2F2+H2O 6.600000e+13 0.000 3.000
|
| 1220. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +7.0 | +7.2 | +7.3 |
|---|
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+OH=C2HF3+H2O 4.400000e+13 0.000 3.000
|
| 1221. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.7 | +6.9 | +7.0 |
|---|
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF2+OH=C2F4+H2O 2.200000e+13 0.000 3.000
|
| 1222. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.6 | +5.5 | +5.5 |
|---|
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2+CH3=C2H3F+CH4 1.300000e+13 -0.500 0.000
|
| 1223. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.3 | +5.2 | +5.2 |
|---|
Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CHF2-CH2=C2H2F2+CH4 6.500000e+12 -0.500 0.000
|
| 1224. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +5.8 | +5.7 | +5.6 |
|---|
Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CH3-CHF=C2H3F+CH4 1.950000e+13 -0.500 0.000
|
| 1225. |
+  |
⇔ |
+ ![CHF:CHF[Z], MW = 64.03 CHF:CHF[Z]](species2/CHF:CHF[Z].png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.6 | +5.5 | +5.5 |
|---|
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF+CH3=CH4+C2H2F2 1.300000e+13 -0.500 0.000
|
| 1226. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.3 | +5.2 | +5.2 |
|---|
Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CHF2-CHF=CH4+C2HF3 6.500000e+12 -0.500 0.000
|
| 1227. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +5.8 | +5.7 | +5.6 |
|---|
Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CH3-CF2=C2H2F2+CH4 1.950000e+13 -0.500 0.000
|
| 1228. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.6 | +5.5 | +5.5 |
|---|
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+CH3=CH4+C2HF3 1.300000e+13 -0.500 0.000
|
| 1229. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.3 | +5.2 | +5.2 |
|---|
Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CHF2-CF2=C2F4+CH4 6.500000e+12 -0.500 0.000
|
| 1230. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF+HO2=>CH3+CHFO+OH 3.000000e+13 0.000 0.000
|
| 1231. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF2+HO2=>CF2O+CH3+OH 3.000000e+13 0.000 0.000
|
| 1232. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2+HO2=>CH2F+CH2O+OH 3.000000e+13 0.000 0.000
|
| 1233. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF+HO2=>CH2F+CHFO+OH 3.000000e+13 0.000 0.000
|
| 1234. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+HO2=>CF2O+CH2F+OH 3.000000e+13 0.000 0.000
|
| 1235. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CH2+HO2=>CH2O+CHF2+OH 3.000000e+13 0.000 0.000
|
| 1236. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF+HO2=>CHF2+CHFO+OH 3.000000e+13 0.000 0.000
|
| 1237. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF2+HO2=>CF2O+CHF2+OH 3.000000e+13 0.000 0.000
|
| 1238. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CH2+HO2=>CF3+CH2O+OH 3.000000e+13 0.000 0.000
|
| 1239. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CHF+HO2=>CF3+CHFO+OH 3.000000e+13 0.000 0.000
|
| 1240. |
+  |
→ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CF2+HO2=>CF2O+CF3+OH 3.000000e+13 0.000 0.000
|
| 1241. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF+HO2=C2H3F+H2O2 3.000000e+11 0.000 0.000
|
| 1242. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF2+HO2=C2H2F2+H2O2 3.000000e+11 0.000 0.000
|
| 1243. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.3 | +5.3 | +5.3 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2+HO2=C2H3F+H2O2 2.000000e+11 0.000 0.000
|
| 1244. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.6 | +5.6 | +5.6 |
|---|
Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF+HO2=C2H2F2+H2O2 4.000000e+11 0.000 0.000
|
| 1245. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.3 | +5.3 | +5.3 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+HO2=C2HF3+H2O2 2.000000e+11 0.000 0.000
|
| 1246. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CH2+HO2=C2H2F2+H2O2 1.000000e+11 0.000 0.000
|
| 1247. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF+HO2=C2HF3+H2O2 1.000000e+11 0.000 0.000
|
| 1248. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF2+HO2=C2F4+H2O2 1.000000e+11 0.000 0.000
|
| 1249. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF+HO2=CH3-CH2F+O2 3.000000e+11 0.000 0.000
|
| 1250. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF2+HO2=CH3-CHF2+O2 3.000000e+11 0.000 0.000
|
| 1251. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2+HO2=CH3-CH2F+O2 3.000000e+11 0.000 0.000
|
| 1252. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF+HO2=CH2F-CH2F+O2 3.000000e+11 0.000 0.000
|
| 1253. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+HO2=CH2F-CHF2+O2 3.000000e+11 0.000 0.000
|
| 1254. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CH2+HO2=CH3-CHF2+O2 3.000000e+11 0.000 0.000
|
| 1255. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF+HO2=CH2F-CHF2+O2 3.000000e+11 0.000 0.000
|
| 1256. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF2+HO2=CHF2-CHF2+O2 3.000000e+11 0.000 0.000
|
| 1257. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CH2+HO2=CH3-CF3+O2 3.000000e+11 0.000 0.000
|
| 1258. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CHF+HO2=CH2F-CF3+O2 3.000000e+11 0.000 0.000
|
| 1259. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CF2+HO2=CHF2-CF3+O2 3.000000e+11 0.000 0.000
|
| 1260. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.9 | +5.8 | +6.3 |
|---|
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2O+CH3-CHF=CH3-CH2F+HCO 5.500000e+03 2.800 5.900
|
| 1261. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.9 | +5.8 | +6.3 |
|---|
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2O+CH3-CF2=CH3-CHF2+HCO 5.500000e+03 2.800 5.900
|
| 1262. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.9 | +5.8 | +6.3 |
|---|
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2+CH2O=CH3-CH2F+HCO 5.500000e+03 2.800 5.900
|
| 1263. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.9 | +5.8 | +6.3 |
|---|
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF+CH2O=CH2F-CH2F+HCO 5.500000e+03 2.800 5.900
|
| 1264. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.9 | +5.8 | +6.3 |
|---|
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF2+CH2O=CH2F-CHF2+HCO 5.500000e+03 2.800 5.900
|
| 1265. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.9 | +5.8 | +6.3 |
|---|
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2O+CHF2-CH2=CH3-CHF2+HCO 5.500000e+03 2.800 5.900
|
| 1266. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.9 | +5.8 | +6.3 |
|---|
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2O+CHF2-CHF=CH2F-CHF2+HCO 5.500000e+03 2.800 5.900
|
| 1267. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.9 | +5.8 | +6.3 |
|---|
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2O+CHF2-CF2=CHF2-CHF2+HCO 5.500000e+03 2.800 5.900
|
| 1268. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.9 | +5.8 | +6.3 |
|---|
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CH2+CH2O=CH3-CF3+HCO 5.500000e+03 2.800 5.900
|
| 1269. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.9 | +5.8 | +6.3 |
|---|
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CHF+CH2O=CH2F-CF3+HCO 5.500000e+03 2.800 5.900
|
| 1270. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.9 | +5.8 | +6.3 |
|---|
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CF2+CH2O=CHF2-CF3+HCO 5.500000e+03 2.800 5.900
|
| 1271. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -17.4 | -1.9 | +3.2 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -17.0 | -1.6 | +3.6 | +6.2 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.2e+15,'cm^3/(mol*s)'), n=1, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="F"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3F(+M)=C2H2+HF(+M) 1.000e+14 0.000 70.800
LOW/ 4.200e+15 1.000 70.800 /
|
| 1272. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -23.7 | -4.9 | +1.3 | +4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -23.3 | -4.5 | +1.8 | +4.9 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="F"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F2(+M)=C2HF+HF(+M) 2.500e+14 0.000 86.000
LOW/ 9.000e+15 1.000 86.000 /
|
| 1273. |
![CHF:CHF[Z], MW = 64.03 CHF:CHF[Z]](species2/CHF:CHF[Z].png) |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -20.2 | -3.2 | +2.5 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -19.8 | -2.7 | +2.9 | +5.8 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="F"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F2(+M)=C2HF+HF(+M) 2.500e+14 0.000 78.000
LOW/ 9.000e+15 1.000 78.000 /
|
| 1274. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -29.8 | -8.0 | -0.7 | +3.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -29.4 | -7.5 | -0.3 | +3.4 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="F"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF3(+M)=C2F2+HF(+M) 2.500e+14 0.000 100.000
LOW/ 9.000e+15 1.000 100.000 /
|
| 1275. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.4 | +7.2 | +7.0 |
|---|
Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2*+CHF=C2H2+HF 1.702000e+20 -2.120 2.380
|
| 1276. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.4 | +7.2 | +7.0 |
|---|
Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CH2*=C2HF+HF 1.702000e+20 -2.120 2.380
|
| 1277. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.4 | +7.2 | +7.0 |
|---|
Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+CHF=C2HF+HF 1.702000e+20 -2.120 2.380
|
| 1278. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.0 | +6.8 | +6.7 |
|---|
Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CHF=C2F2+HF 8.510000e+19 -2.120 2.380
|
| 1279. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +6.5 | +6.0 | +5.6 |
|---|
Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2*+CHF=C2H3F 3.100000e+24 -3.800 2.830
|
| 1280. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +6.5 | +6.0 | +5.6 |
|---|
Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CH2*=C2H2F2 3.100000e+24 -3.800 2.830
|
| 1281. |
+  |
⇔ |
![CHF:CHF[Z], MW = 64.03 CHF:CHF[Z]](species2/CHF:CHF[Z].png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +6.5 | +6.0 | +5.6 |
|---|
Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+CHF=C2H2F2 3.100000e+24 -3.800 2.830
|
| 1282. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +6.5 | +6.0 | +5.6 |
|---|
Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CHF=C2HF3 3.100000e+24 -3.800 2.830
|
| 1283. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +4.6 | +5.3 | +5.7 |
|---|
Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2*+CHF=C2H2F+H 1.640000e+07 1.560 5.740
|
| 1284. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +4.6 | +5.3 | +5.7 |
|---|
Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2*+CHF=C2H2F+H 1.640000e+07 1.560 5.740
|
| 1285. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +4.9 | +5.6 | +6.0 |
|---|
Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CH2*=C2HF2+H 3.280000e+07 1.560 5.740
|
| 1286. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +4.6 | +5.3 | +5.7 |
|---|
Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+CHF=C2HF2+H 1.640000e+07 1.560 5.740
|
| 1287. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +4.6 | +5.3 | +5.7 |
|---|
Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CHF=C2F3+H 1.640000e+07 1.560 5.740
|
| 1288. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.4 | +7.2 | +6.9 |
|---|
Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F+H=C2H2+HF 5.980000e+20 -2.310 1.940
|
| 1289. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.4 | +7.2 | +6.9 |
|---|
Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F+H=C2H2+HF 5.980000e+20 -2.310 1.940
|
| 1290. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.4 | +7.2 | +6.9 |
|---|
Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF2+H=C2HF+HF 5.980000e+20 -2.310 1.940
|
| 1291. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.4 | +7.2 | +6.9 |
|---|
Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF2+H=C2HF+HF 5.980000e+20 -2.310 1.940
|
| 1292. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.4 | +7.2 | +6.9 |
|---|
Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F3+H=C2F2+HF 5.980000e+20 -2.310 1.940
|
| 1293. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +5.9 | +5.1 | +4.4 |
|---|
Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F+H=C2H3F 2.400000e+34 -7.110 5.040
|
| 1294. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +5.9 | +5.1 | +4.4 |
|---|
Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F+H=C2H3F 2.400000e+34 -7.110 5.040
|
| 1295. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +5.9 | +5.1 | +4.4 |
|---|
Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF2+H=C2H2F2 2.400000e+34 -7.110 5.040
|
| 1296. |
+  |
⇔ |
![CHF:CHF[Z], MW = 64.03 CHF:CHF[Z]](species2/CHF:CHF[Z].png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +5.9 | +5.1 | +4.4 |
|---|
Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF2+H=C2H2F2 2.400000e+34 -7.110 5.040
|
| 1297. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +5.9 | +5.1 | +4.4 |
|---|
Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F3+H=C2HF3 2.400000e+34 -7.110 5.040
|
| 1298. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -15.8 | -0.1 | +4.3 | +6.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -14.8 | +0.9 | +5.3 | +7.1 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F4+M=CF2+CF2+M 3.960e+50 -9.060 85.300
|
| 1299. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.2 | +6.9 | +7.1 | +6.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.2 | +6.9 | +7.2 | +7.4 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3F+H(+M)=CH2F-CH2(+M) 4.200e+08 1.500 0.990
LOW/ 3.190e+27 -2.800 -0.054 /
|
| 1300. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.2 | +6.9 | +7.1 | +6.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.2 | +6.9 | +7.2 | +7.4 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3F+H(+M)=CH3-CHF(+M) 4.200e+08 1.500 0.990
LOW/ 3.190e+27 -2.800 -0.054 /
|
| 1301. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.2 | +6.9 | +7.1 | +6.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.2 | +6.9 | +7.2 | +7.4 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F2+H(+M)=CHF2-CH2(+M) 4.200e+08 1.500 0.990
LOW/ 3.190e+27 -2.800 -0.054 /
|
| 1302. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.2 | +6.9 | +7.1 | +6.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.2 | +6.9 | +7.2 | +7.4 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F2+H(+M)=CH3-CF2(+M) 4.200e+08 1.500 0.990
LOW/ 3.190e+27 -2.800 -0.054 /
|
| 1303. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.5 | +7.2 | +7.4 | +7.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.5 | +7.2 | +7.5 | +7.7 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F2+H(+M)=CH2F-CHF(+M) 8.400e+08 1.500 0.990
LOW/ 6.370e+27 -2.800 -0.054 /
|
| 1304. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.2 | +6.9 | +7.1 | +6.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.2 | +6.9 | +7.2 | +7.4 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF3+H(+M)=CHF2-CHF(+M) 4.200e+08 1.500 0.990
LOW/ 3.190e+27 -2.800 -0.054 /
|
| 1305. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.2 | +6.9 | +7.1 | +6.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.2 | +6.9 | +7.2 | +7.4 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF3+H(+M)=CH2F-CF2(+M) 4.200e+08 1.500 0.990
LOW/ 3.190e+27 -2.800 -0.054 /
|
| 1306. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.5 | +7.2 | +7.4 | +7.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.5 | +7.2 | +7.5 | +7.7 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F4+H(+M)=CHF2-CF2(+M) 8.400e+08 1.500 0.990
LOW/ 6.370e+27 -2.800 -0.054 /
|
| 1307. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +4.4 | +5.8 | +6.5 |
|---|
Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3F+H=C2H2F+H2 3.300000e+05 2.530 12.241
|
| 1308. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +4.4 | +5.8 | +6.5 |
|---|
Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3F+H=C2H2F+H2 3.300000e+05 2.530 12.241
|
| 1309. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +4.7 | +6.1 | +6.8 |
|---|
Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F2+H=C2HF2+H2 6.700000e+05 2.530 12.241
|
| 1310. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +4.4 | +5.8 | +6.5 |
|---|
Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F2+H=C2HF2+H2 3.300000e+05 2.530 12.241
|
| 1311. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +4.4 | +5.8 | +6.5 |
|---|
Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF3+H=C2F3+H2 3.300000e+05 2.530 12.241
|
| 1312. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+F=C2H3F+H 2.000000e+13 0.000 0.000
|
| 1313. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3F+F=C2H2F2+H 2.000000e+12 0.000 0.000
|
| 1314. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3F+F=C2H2F2+H 5.000000e+12 0.000 0.000
|
| 1315. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F2+F=C2HF3+H 4.000000e+12 0.000 0.000
|
| 1316. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF3+F=C2F4+H 2.000000e+12 0.000 0.000
|
| 1317. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3F+O=CH2F+HCO 5.300000e+09 1.000 1.310
|
| 1318. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.5 | +6.8 | +7.0 |
|---|
Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F2+O=CFO+CH2F 7.000000e+09 1.000 1.590
|
| 1319. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.3 | +6.6 | +6.8 |
|---|
Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F2+O=CHF2+HCO 4.300000e+09 1.000 1.490
|
| 1320. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.5 | +6.8 | +7.0 |
|---|
Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF3+O=CFO+CHF2 6.000000e+09 1.000 1.150
|
| 1321. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.5 | +6.9 | +7.1 |
|---|
Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF3+O=CF2+CHFO 3.200000e+06 2.000 0.000
|
| 1322. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +6.1 | +6.6 | +6.9 |
|---|
Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF3+O=CF2O+CHF 3.200000e+06 2.000 2.000
|
| 1323. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.3 | +6.5 | +6.6 |
|---|
Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F4+O=CF2+CF2O 1.900000e+09 1.000 0.000
|
| 1324. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +6.2 | +6.6 | +6.8 |
|---|
Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3F+O=CFO+CH3 5.300000e+09 1.000 2.300
|
| 1325. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +5.7 | +6.2 | +6.6 |
|---|
Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3F+OH=C2H2F+H2O 2.000000e+06 2.000 2.850
|
| 1326. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.4 | +5.9 | +6.3 |
|---|
Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3F+OH=C2H2F+H2O 1.000000e+06 2.000 2.850
|
| 1327. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +5.7 | +6.2 | +6.6 |
|---|
Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F2+OH=C2HF2+H2O 2.000000e+06 2.000 2.850
|
| 1328. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +5.7 | +6.2 | +6.6 |
|---|
Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F2+OH=C2HF2+H2O 2.000000e+06 2.000 2.850
|
| 1329. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.4 | +5.9 | +6.3 |
|---|
Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF3+OH=C2F3+H2O 1.000000e+06 2.000 2.850
|
| 1330. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +5.7 | +6.2 | +6.6 |
|---|
Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF3+OH=CF2O+CH2F 2.000000e+06 2.000 2.850
|
| 1331. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.0 | +6.5 | +6.9 |
|---|
Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF3+OH=CHF2+CHFO 4.000000e+06 2.000 2.850
|
| 1332. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.1 | +5.5 | +5.1 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F+O2=CFO+CH2O 4.480000e+26 -4.550 5.480
DUPLICATE
! Library reaction: Unclassified
C2H2F+O2=CFO+CH2O 1.050000e+38 -8.220 7.030
DUPLICATE
|
| 1333. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.1 | +5.5 | +5.1 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F+O2=CHFO+HCO 4.480000e+26 -4.550 5.480
DUPLICATE
! Library reaction: Unclassified
C2H2F+O2=CHFO+HCO 1.050000e+38 -8.220 7.030
DUPLICATE
|
| 1334. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.1 | +5.5 | +5.1 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF2+O2=CFO+CHFO 4.480000e+26 -4.550 5.480
DUPLICATE
! Library reaction: Unclassified
C2HF2+O2=CFO+CHFO 1.050000e+38 -8.220 7.030
DUPLICATE
|
| 1335. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.1 | +5.5 | +5.1 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF2+O2=CF2O+HCO 4.480000e+26 -4.550 5.480
DUPLICATE
! Library reaction: Unclassified
C2HF2+O2=CF2O+HCO 1.050000e+38 -8.220 7.030
DUPLICATE
|
| 1336. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.1 | +5.5 | +5.1 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F3+O2=CF2O+CFO 4.480000e+26 -4.550 5.480
DUPLICATE
! Library reaction: Unclassified
C2F3+O2=CF2O+CFO 1.050000e+38 -8.220 7.030
DUPLICATE
|
| 1342. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F+O=CH2CO+F 3.000000e+13 0.000 0.000
|
| 1343. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F+O=CHFCO+H 3.000000e+13 0.000 0.000
|
| 1344. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF2+O=CHFCO+F 3.000000e+13 0.000 0.000
|
| 1345. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF2+O=CF2CO+H 3.000000e+13 0.000 0.000
|
| 1346. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F3+O=CF2CO+F 3.000000e+13 0.000 0.000
|
| 1347. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F+OH=CH2CO+HF 3.000000e+13 0.000 0.000
|
| 1348. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F+OH=CH2CO+HF 3.000000e+13 0.000 0.000
|
| 1349. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF2+OH=CHFCO+HF 2.000000e+13 0.000 0.000
|
| 1350. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F3+OH=CF2CO+HF 1.000000e+13 0.000 0.000
|
| 1351. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F+OH=CFO+CH3 3.000000e+13 0.000 0.000
|
| 1352. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2F+OH=CH2F+HCO 3.000000e+13 0.000 0.000
|
| 1353. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF2+OH=CFO+CH2F 4.000000e+13 0.000 0.000
|
| 1354. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F3+OH=CFO+CHF2 5.000000e+13 0.000 0.000
|
| 1355. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.3 | +5.1 | +4.5 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.4 | +5.7 | +5.4 | +5.1 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF+H(+M)=C2H2F(+M) 2.800e+12 0.000 2.410
LOW/ 1.330e+27 -3.500 2.410 /
|
| 1356. |
+  |
⇔ |
![CHF:CH[Z], MW = 45.04 CHF:CH[Z]](species2/CHF:CH[Z].png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.0 | +4.8 | +4.3 | +3.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.1 | +5.4 | +5.2 | +4.8 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF+H(+M)=C2H2F(+M) 1.400e+12 0.000 2.410
LOW/ 6.700e+26 -3.500 2.410 /
|
| 1357. |
+  |
⇔ |
![CHF:CF[Z], MW = 63.03 CHF:CF[Z]](species2/CHF:CF[Z].png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.3 | +5.1 | +4.5 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.4 | +5.7 | +5.4 | +5.1 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F2+H(+M)=C2HF2(+M) 2.800e+12 0.000 2.410
LOW/ 1.330e+27 -3.500 2.410 /
|
| 1358. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.6 | +7.1 | +7.4 |
|---|
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF+O=CFCO+H 1.000000e+07 2.000 1.900
|
| 1359. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.6 | +7.1 | +7.4 |
|---|
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F2+O=CFCO+F 1.000000e+07 2.000 1.900
|
| 1360. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +4.1 | +4.8 | +5.3 |
|---|
Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF+OH=CHFCO+H 2.180000e-04 4.500 -1.000
|
| 1361. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.1 | +2.8 | +3.4 | +3.8 |
|---|
Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF+OH=CH2F+CO 2.500000e-04 4.000 -2.000
|
| 1362. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.1 | +2.8 | +3.4 | +3.8 |
|---|
Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF+OH=HCCO+HF 2.500000e-04 4.000 -2.000
|
| 1363. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +4.1 | +4.8 | +5.3 |
|---|
Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F2+OH=CF2CO+H 2.180000e-04 4.500 -1.000
|
| 1364. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.1 | +2.8 | +3.4 | +3.8 |
|---|
Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F2+OH=CFCO+HF 2.500000e-04 4.000 -2.000
|
| 1365. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2+CH2F=C2H3F+H 4.000000e+13 0.000 0.000
|
| 1366. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2+CH2F=C2H4+F 4.000000e+13 0.000 0.000
|
| 1367. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2+CHF2=C2H2F2+H 4.000000e+13 0.000 0.000
|
| 1368. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2+CHF2=C2H3F+F 4.000000e+13 0.000 0.000
|
| 1369. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH2=C2H2F2+F 4.000000e+13 0.000 0.000
|
| 1370. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2*+CH2F=C2H3F+H 4.000000e+12 0.000 0.000
|
| 1371. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2*+CH2F=C2H4+F 2.000000e+12 0.000 0.000
|
| 1372. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2*+CHF2=C2H2F2+H 2.000000e+12 0.000 0.000
|
| 1373. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2*+CHF2=C2H3F+F 4.000000e+12 0.000 0.000
|
| 1374. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH2*=C2H2F2+F 6.000000e+12 0.000 0.000
|
| 1375. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CHF=C2H3F+H 6.000000e+12 0.000 0.000
|
| 1376. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CHF=C2H2F2+H 4.000000e+12 0.000 0.000
|
| 1377. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F+CHF=C2H3F+F 2.000000e+12 0.000 0.000
|
| 1378. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+CHF2=C2HF3+H 2.000000e+12 0.000 0.000
|
| 1379. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF+CHF2=C2H2F2+F 4.000000e+12 0.000 0.000
|
| 1380. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CHF=C2HF3+F 6.000000e+12 0.000 0.000
|
| 1381. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.0 | +6.3 | +6.4 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CH3=C2H2F2+H 6.000000e+12 0.000 3.500
|
| 1382. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.5 | +5.8 | +5.9 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CH2F=C2H2F2+F 2.000000e+12 0.000 3.500
|
| 1383. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.5 | +5.8 | +5.9 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CHF2=C2F4+H 2.000000e+12 0.000 3.500
|
| 1384. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +5.8 | +6.1 | +6.2 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CHF2=C2HF3+F 4.000000e+12 0.000 3.500
|
| 1385. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.3 | +6.6 | +6.7 |
|---|
Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHFCO+H=CH2F+CO 1.130000e+13 0.000 3.428
|
| 1386. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +6.0 | +6.5 | +6.8 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHFCO+H=CFCO+H2 5.000000e+13 0.000 8.000
|
| 1387. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +5.3 | +5.8 | +6.1 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHFCO+O=CHFO+CO 1.000000e+13 0.000 8.000
|
| 1388. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +5.3 | +5.8 | +6.1 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2CO+O=CF2O+CO 1.000000e+13 0.000 8.000
|
| 1389. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.4 | +6.6 | +6.7 |
|---|
Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHFCO+OH=CFCO+H2O 7.500000e+12 0.000 2.000
|
| 1390. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CFCO+H=CHF+CO 1.000000e+14 0.000 0.000
|
| 1391. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CFCO+O=CFO+CO 1.000000e+14 0.000 0.000
|
| 1392. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
F+HCCO=CHF+CO 3.000000e+13 0.000 0.000
|
| 1393. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CFCO+F=CF2+CO 3.000000e+13 0.000 0.000
|
| 1394. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +8.2 | +8.3 | +8.4 |
|---|
Arrhenius(A=(5.9e+12,'cm^3/(mol*s)'), n=0.5, Ea=(450,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH4+F=CH3+HF 5.900000e+12 0.500 0.450
|
| 1395. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.9 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3F+F=CH2F+HF 1.350000e+14 0.000 1.200
|
| 1396. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.5 | +7.7 | +7.8 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(1850,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F2+F=CHF2+HF 9.000000e+13 0.000 1.850
|
| 1397. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.8 | +7.1 | +7.2 |
|---|
Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3700,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF3+F=CF3+HF 4.500000e+13 0.000 3.700
|
| 1398. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.8 | +8.0 | +8.2 |
|---|
Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3OH+F=CH3O+HF 2.620000e+09 1.440 -0.205
|
| 1399. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.6 | +8.0 | +8.2 |
|---|
Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3OH+F=CH2OH+HF 4.620000e+07 1.970 -0.300
|
| 1400. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.3 | +7.5 | +7.6 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2O+F=HCO+HF 6.000000e+13 0.000 2.000
|
| 1401. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +7.0 | +7.2 | +7.2 |
|---|
Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHFO+F=CFO+HF 2.650000e+13 0.000 1.800
|
| 1402. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3O+F=CH2O+HF 3.000000e+13 0.000 0.000
|
| 1403. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
F+HCO=CO+HF 1.000000e+13 0.000 0.000
|
| 1404. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.9 | +6.9 |
|---|
Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H6+F=C2H5+HF 8.000000e+12 0.000 0.300
|
| 1405. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.8 | +7.8 | +7.9 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CH2F+F=CH2F-CH2+HF 9.000000e+13 0.000 0.800
|
| 1406. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.8 | +7.9 | +7.9 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF2+F=CHF2-CH2+HF 1.000000e+14 0.000 0.800
|
| 1407. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +7.1 | +7.4 | +7.6 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CF3+F=CF3-CH2+HF 1.000000e+14 0.000 4.000
|
| 1408. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CH2F+F=CH3-CHF+HF 6.000000e+13 0.000 0.200
|
| 1409. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.9 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CH2F+F=CH2F-CHF+HF 1.300000e+14 0.000 0.800
|
| 1410. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.9 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF2+F=CHF2-CHF+HF 1.300000e+14 0.000 0.800
|
| 1411. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.5 | +7.6 | +7.6 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CF3+F=CF3-CHF+HF 6.000000e+13 0.000 1.200
|
| 1412. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.3 | +7.4 | +7.4 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3-CHF2+F=CH3-CF2+HF 3.000000e+13 0.000 0.800
|
| 1413. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.2 | +7.3 | +7.3 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2F-CHF2+F=CH2F-CF2+HF 3.000000e+13 0.000 1.200
|
| 1414. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.5 | +7.6 | +7.6 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CHF2+F=CHF2-CF2+HF 6.000000e+13 0.000 1.200
|
| 1415. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.3 | +7.4 | +7.4 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CHF2-CF3+F=CF3-CF2+HF 4.000000e+13 0.000 1.400
|
| 1416. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.6 | +7.7 | +7.8 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+F=C2H3+HF 1.000000e+14 0.000 2.000
|
| 1417. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F4+F=CF2+CF3 3.000000e+13 0.000 0.000
|
| 1418. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+F=C2H2+HF 2.000000e+13 0.000 0.000
|
| 1419. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2HF2+F=CF2+CHF 1.000000e+13 0.000 0.000
|
| 1420. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F3+F=CF2+CF2 2.000000e+13 0.000 0.000
|
| 1421. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.5 | +9.0 | +9.2 | +9.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.2 | +9.8 | +9.9 | +9.7 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), T2=(0,'K'), efficiencies={}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CO(+M)=CF3+CO(+M) 2.650e+14 0.000 12.000
LOW/ 2.050e+16 0.000 9.200 /
TROE/ 1.000e+00 100 520 0 /
|
| 1422. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.7 | +7.0 | +7.1 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CHO+H=CF3CO+H2 4.000000e+13 0.000 4.200
|
| 1423. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CHO+OH=CF3CO+H2O 6.620000e+11 0.000 0.000
|
| 1424. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CHO+O=CF3CO+OH 1.000000e+12 0.000 0.000
|
| 1425. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.8 | +3.4 | +3.9 | +4.2 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CHO+CH3=CF3CO+CH4 1.000000e+11 0.000 7.400
|
| 1426. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.2 | +4.8 | +5.1 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CF3CHO=CF3CO+CHF3 1.000000e+12 0.000 8.400
|
| 1427. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -0.3 | +6.2 | +8.2 | +9.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -0.1 | +6.4 | +8.6 | +9.6 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="O"): 9.0, Molecule(smiles="F"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CHO(+M)=CF2CO+HF(+M) 1.000e+13 0.000 30.000
LOW/ 8.750e+17 0.000 30.000 /
|
| 1428. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.4 | +7.5 | +7.5 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CHO+F=CF3CO+HF 4.000000e+13 0.000 1.000
|
| 1429. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -18.5 | -1.2 | +4.6 | +7.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -18.4 | -0.9 | +4.9 | +7.8 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="O"): 9.0, Molecule(smiles="F"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CHO(+M)=CF3+HCO(+M) 4.000e+16 0.000 80.000
LOW/ 3.500e+21 0.000 80.000 /
|
| 1430. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.6 | +6.9 | +7.0 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3COF+H=CF3CO+HF 2.000000e+13 0.000 3.000
|
| 1431. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -22.9 | -3.3 | +3.1 | +6.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -22.7 | -3.1 | +3.5 | +6.7 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="O"): 9.0, Molecule(smiles="F"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3COF(+M)=CF3+CFO(+M) 4.300e+16 0.000 90.000
LOW/ 3.760e+21 0.000 90.000 /
|
| 1432. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.3 | +5.0 | +5.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CF3COF=CF3CO+CF4 2.000000e+12 0.000 9.000
|
| 1433. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.6 | +2.4 | +3.4 | +3.9 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CF2+CF3COF=CF3-CF3+CF3CO 3.000000e+11 0.000 14.000
|
| 1434. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.5 | +4.0 | +4.8 | +5.2 |
|---|
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CF3-CF3=CF3-CF2+CF4 3.000000e+12 0.000 11.300
|
| 1435. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CO+F=CF3+CFO 3.000000e+12 0.000 0.000
|
| 1436. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CO+F=CF4+CO 5.000000e+12 0.000 0.000
|
| 1437. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -21.0 | -3.1 | +1.9 | +4.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -21.0 | -3.0 | +2.7 | +4.9 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="F"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3(+M)=CF2+F(+M) 1.000e+15 0.000 82.370
LOW/ 5.000e+15 0.000 59.660 /
|
| 1438. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.0 | +3.3 | +7.4 | +9.5 |
|---|
Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CF2=CF2+CF3 4.270000e+15 0.000 56.240
|
| 1439. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.9 | +0.5 | +2.8 | +4.1 |
|---|
Arrhenius(A=(96400,'cm^3/(mol*s)'), n=2.41, Ea=(26130,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF4+CH3=CF3+CH3F 9.640000e+04 2.410 26.130
|
| 1440. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3-CF2+F=CF3+CF3 3.160000e+13 0.000 0.000
|
| 1441. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +4.5 | +4.5 | +4.5 |
|---|
Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3O+CO=CF3+CO2 3.130000e+10 0.000 0.000
|
| 1442. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +5.7 | +5.7 |
|---|
Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+CFO=CF3+CO 5.400000e+11 0.000 0.000
|
| 1443. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF+CF=C2F2 5.000000e+13 0.000 0.000
|
| 1444. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +5.8 | +6.4 | +6.6 |
|---|
Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2F4+F=CF3-CF2 3.150000e+13 0.000 7.770
|
| 1445. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.4 | +3.1 | +2.9 | +2.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.4 | +4.1 | +3.9 | +3.8 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
F+F+M=F2+M 1.000e+14 0.000 0.000
|
| 1446. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.4 | +7.7 | +7.9 |
|---|
Arrhenius(A=(2.9e+09,'cm^3/(mol*s)'), n=1.4, Ea=(1330,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
F2+H=F+HF 2.900000e+09 1.400 1.330
|
| 1447. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.9 | +6.1 | +6.2 |
|---|
Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+F2=CF4+F 2.650000e+12 0.000 2.500
|
| 1448. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.4 | +6.4 | +6.5 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+F2=CH3F+F 4.000000e+12 0.000 1.100
|
| 1449. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.4 | +5.6 | +5.8 |
|---|
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF2+F2=CF3+F 1.200000e+12 0.000 3.000
|
| 1450. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CFO+F2=CF2O+F 1.000000e+12 0.000 0.000
|
| 1451. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.1 | +2.2 | +3.7 | +4.4 |
|---|
Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
F2+H2=F+H+HF 3.440000e+12 0.000 19.790
|
| 1452. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.2 | +2.7 | +3.7 | +4.2 |
|---|
Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CO+F2=CFO+F 4.700000e+11 0.000 13.500
|
| 1453. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.9 | +6.0 | +6.1 |
|---|
Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C+F2=CF+F 1.700000e+12 0.000 1.500
|
| 1454. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.4 | +6.4 | +6.4 |
|---|
Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF+F2=CF2+F 2.400000e+12 0.000 0.000
|
| 1455. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +3.7 | +4.0 | +4.2 |
|---|
Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+F2=CH2F-CH2+F 4.800000e+10 0.000 4.590
|
| 1456. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.4 | +3.8 | +4.7 | +5.1 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH4+F2=CH3+F+HF 2.000000e+12 0.000 11.230
|
| 1457. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.9 | +6.5 | +6.9 |
|---|
Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
F2+OH=F+HF+O 7.000000e+13 0.000 9.000
|
| 1458. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.2 | +7.4 | +7.5 |
|---|
Arrhenius(A=(1.26e+10,'cm^3/(mol*s)'), n=1.05, Ea=(160,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -16.80
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -16.25 |
|
|
! Library reaction: Unclassified
H+HBR=BR+H2 1.260000e+10 1.050 0.160
|
| 1459. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +8.3 | +8.5 | +8.6 |
|---|
Arrhenius(A=(2.28e+11,'cm^3/(mol*s)'), n=1, Ea=(440,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -41.32
S298 (cal/mol*K) = 3.23
G298 (kcal/mol) = -42.28 |
|
|
! Library reaction: Unclassified
BR2+H=BR+HBR 2.280000e+11 1.000 0.440
|
| 1460. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.4 | +3.7 | +3.4 | +3.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.4 | +4.7 | +4.4 | +4.2 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(1.92e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1700,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="BrBr"): 14.0, Molecule(smiles="FC(F)(F)Br"): 3.0, Molecule(smiles="C"): 1.5, Molecule(smiles="[C-]#[O+]"): 1.15, Molecule(smiles="O=C=O"): 2.3, Molecule(smiles="O"): 5.4, Molecule(smiles="[O][O]"): 1.15}) |
|
H298 (kcal/mol) = -46.09
S298 (cal/mol*K) = -24.99
G298 (kcal/mol) = -38.64 |
|
|
! Library reaction: Unclassified
BR+BR+M=BR2+M 1.920e+14 0.000 -1.700
|
| 1461. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.5 | +4.8 | +4.3 | +3.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.5 | +5.8 | +5.3 | +4.9 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(4.78e+21,'cm^6/(mol^2*s)'), n=-1.963, Ea=(510.5,'cal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = -87.40
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -80.92 |
|
|
! Library reaction: Unclassified
BR+H+M=HBR+M 4.780e+21 -1.963 0.511
|
| 1462. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.4 | +6.9 | +7.1 |
|---|
Arrhenius(A=(5.11e+13,'cm^3/(mol*s)'), n=0, Ea=(5840,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -16.85
S298 (cal/mol*K) = 7.66
G298 (kcal/mol) = -19.13 |
|
|
! Library reaction: Unclassified
CH3BR+H=CH3+HBR 5.110000e+13 0.000 5.840
|
| 1463. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.2 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(-390,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -24.47
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -23.15 |
|
|
! Library reaction: Unclassified
BR2+CH3=BR+CH3BR 1.210000e+13 0.000 -0.390
|
| 1464. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +5.9 | +6.7 | +7.2 |
|---|
Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(11950,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -6.73
S298 (cal/mol*K) = 10.13
G298 (kcal/mol) = -9.75 |
|
|
! Library reaction: Unclassified
C2H3BR+H=C2H3+HBR 3.000000e+14 0.000 11.950
|
| 1465. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.5 | +7.5 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-572,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -34.58
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -32.53 |
|
|
! Library reaction: Unclassified
BR2+C2H3=BR+C2H3BR 2.400000e+13 0.000 -0.572
|
| 1466. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.9 | +7.3 | +7.5 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -17.59
S298 (cal/mol*K) = 10.38
G298 (kcal/mol) = -20.68 |
|
|
! Library reaction: Unclassified
C2H5BR+H=C2H5+HBR 1.000000e+14 0.000 5.000
|
| 1467. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.4 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.57e+13,'cm^3/(mol*s)'), n=0, Ea=(-820,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -23.73
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -21.60 |
|
|
! Library reaction: Unclassified
BR2+C2H5=BR+C2H5BR 1.570000e+13 0.000 -0.820
|
| 1468. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.2 | +6.2 | +6.2 |
|---|
Arrhenius(A=(1.39e+12,'cm^3/(mol*s)'), n=0, Ea=(-143,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -7.48
G298 (kcal/mol) = -15.41 |
|
|
! Library reaction: Unclassified
CH3+HBR=BR+CH4 1.390000e+12 0.000 -0.143
|
| 1469. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.7 | +7.8 | +7.9 |
|---|
Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.49, Ea=(-2810,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -13.10
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -10.14 |
|
|
! Library reaction: Unclassified
C2H5+HBR=BR+C2H6 4.400000e+08 1.490 -2.810
|
| 1470. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.3 | +6.2 | +6.2 |
|---|
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-785,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -8.66
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -6.66 |
|
|
! Library reaction: Unclassified
CH2OH+HBR=BR+CH3OH 1.200000e+12 0.000 -0.785
|
| 1471. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +6.6 | +7.2 | +7.6 |
|---|
Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=2.01, Ea=(3280,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3BR+H=CF3+HBR 2.000000e+07 2.010 3.280
|
| 1472. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.1 |
|---|
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BR2+CF3=BR+CF3BR 1.210000e+12 0.000 0.240
|
| 1473. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.5 | +3.9 | +4.8 | +5.3 |
|---|
Arrhenius(A=(277000,'cm^3/(mol*s)'), n=2.05, Ea=(7930,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3BR+CH3=CF3+CH3BR 2.770000e+05 2.050 7.930
|
| 1474. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.1 | -0.4 | +4.2 | +6.4 |
|---|
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(62800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3BR=BR+CF3 2.000000e+13 0.000 62.800
|
| 1475. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.9 | +5.0 | +5.1 |
|---|
Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(2560,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+HBR=BR+CHF3 2.630000e+11 0.000 2.560
|
| 1476. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.8 | +7.0 | +7.2 |
|---|
Arrhenius(A=(8.69e+09,'cm^3/(mol*s)'), n=1, Ea=(468,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -38.30
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -38.28 |
|
|
! Library reaction: Unclassified
BR+HO2=HBR+O2 8.690000e+09 1.000 0.468
|
| 1477. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(-310,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -31.47
S298 (cal/mol*K) = -4.44
G298 (kcal/mol) = -30.15 |
|
|
! Library reaction: Unclassified
HBR+OH=BR+H2O 4.000000e+12 0.000 -0.310
|
| 1478. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.9 | +6.2 | +6.3 |
|---|
Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(3060,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -15.28
S298 (cal/mol*K) = -0.25
G298 (kcal/mol) = -15.21 |
|
|
! Library reaction: Unclassified
HBR+O=BR+OH 3.970000e+12 0.000 3.060
|
| 1479. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.2 | +3.7 | +4.8 | +5.5 |
|---|
Arrhenius(A=(420,'cm^3/(mol*s)'), n=2.93, Ea=(7677,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -0.17
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = 1.13 |
|
|
! Library reaction: Unclassified
HBR+HO2=BR+H2O2 4.200000e+02 2.930 7.677
|
| 1480. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.7 | +6.8 | +6.8 |
|---|
Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.69
S298 (cal/mol*K) = 6.99
G298 (kcal/mol) = -1.40 |
|
|
! Library reaction: Unclassified
BR+CH2O=HBR+HCO 1.020000e+13 0.000 1.600
|
| 1481. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.0 | +3.0 | +4.7 | +5.5 |
|---|
Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(22968,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 23.36
S298 (cal/mol*K) = 5.76
G298 (kcal/mol) = 21.64 |
|
|
! Library reaction: Unclassified
BR+CH3=CH2+HBR 1.100000e+14 0.000 22.968
|
| 1482. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -18.1 | -2.5 | +2.8 | +5.4 |
|---|
Arrhenius(A=(1.58e+13,'s^-1'), n=0, Ea=(71700,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 70.55
S298 (cal/mol*K) = 29.41
G298 (kcal/mol) = 61.79 |
|
|
! Library reaction: Unclassified
CH3BR=BR+CH3 1.580000e+13 0.000 71.700
|
| 1483. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(-80,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -10.66
S298 (cal/mol*K) = 0.33
G298 (kcal/mol) = -10.76 |
|
|
! Library reaction: Unclassified
BR2+O=BR+BRO 1.060000e+13 0.000 -0.080
|
| 1484. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +4.0 | +5.0 | +5.5 |
|---|
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(13510,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3BR+O=BRO+CF3 9.000000e+12 0.000 13.510
|
| 1485. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +4.0 | +5.0 | +5.5 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 13.81
S298 (cal/mol*K) = 4.75
G298 (kcal/mol) = 12.39 |
|
|
! Library reaction: Unclassified
CH3BR+O=BRO+CH3 1.000000e+13 0.000 13.500
|
| 1486. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +6.8 | +6.7 | +6.7 |
|---|
Arrhenius(A=(3.7e+12,'cm^3/(mol*s)'), n=0, Ea=(-990,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -47.31
S298 (cal/mol*K) = -2.17
G298 (kcal/mol) = -46.66 |
|
|
! Library reaction: Unclassified
BRO+HO2=BROH+O2 3.700000e+12 0.000 -0.990
|
| 1487. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.2 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.14e+13,'cm^3/(mol*s)'), n=0, Ea=(-460,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -62.36
S298 (cal/mol*K) = -3.30
G298 (kcal/mol) = -61.38 |
|
|
! Library reaction: Unclassified
BRO+O=BR+O2 1.140000e+13 0.000 -0.460
|
| 1488. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.08e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -8.78
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = -7.89 |
|
|
! Library reaction: Unclassified
BRO+OH=BR+HO2 1.080000e+13 0.000 -0.500
|
| 1489. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.2 | +6.2 | +6.2 |
|---|
Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -5.62
S298 (cal/mol*K) = 21.36
G298 (kcal/mol) = -11.99 |
|
|
! Library reaction: Unclassified
BRO+BRO=BR+BR+O2 1.600000e+12 0.000 0.000
|
| 1490. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +4.5 | +4.4 | +4.4 |
|---|
Arrhenius(A=(1.51e+10,'cm^3/(mol*s)'), n=0, Ea=(-1670,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -51.71
S298 (cal/mol*K) = -3.63
G298 (kcal/mol) = -50.63 |
|
|
! Library reaction: Unclassified
BRO+BRO=BR2+O2 1.510000e+10 0.000 -1.670
|
| 1491. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +4.2 | +4.7 | +5.0 |
|---|
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -70.44
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -67.47 |
|
|
! Library reaction: Unclassified
BRO+CO=BR+CO2 6.000000e+11 0.000 7.400
|
| 1492. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.4 | +3.6 | +4.9 | +5.6 |
|---|
Arrhenius(A=(7830,'cm^3/(mol*s)'), n=2.71, Ea=(11000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 8.63
S298 (cal/mol*K) = 5.38
G298 (kcal/mol) = 7.03 |
|
|
! Library reaction: Unclassified
BRO+CH4=BROH+CH3 7.830000e+03 2.710 11.000
|
| 1493. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +5.1 | +5.9 | +6.3 |
|---|
Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(11100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -8.32
S298 (cal/mol*K) = 4.89
G298 (kcal/mol) = -9.78 |
|
|
! Library reaction: Unclassified
BRO+CH2O=BROH+HCO 3.200000e+13 0.000 11.100
|
| 1494. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +6.0 | +6.3 | +6.4 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BRO+C2H4=CH2BR+CH2O 5.000000e+12 0.000 3.000
|
| 1495. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -45.94
S298 (cal/mol*K) = 2.66
G298 (kcal/mol) = -46.73 |
|
|
! Library reaction: Unclassified
BRO+H=BR+OH 3.000000e+13 0.000 0.000
|
| 1496. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -30.66
S298 (cal/mol*K) = 2.90
G298 (kcal/mol) = -31.53 |
|
|
! Library reaction: Unclassified
BRO+H=HBR+O 1.000000e+12 0.000 0.000
|
| 1497. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +4.0 | +5.0 | +5.5 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 20.08
S298 (cal/mol*K) = 2.90
G298 (kcal/mol) = 19.22 |
|
|
! Library reaction: Unclassified
CH3BR+OH=BROH+CH3 1.000000e+13 0.000 13.500
|
| 1498. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.1 | +6.9 | +6.9 |
|---|
Arrhenius(A=(1.11e+15,'cm^3/(mol*s)'), n=-0.66, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -4.39
S298 (cal/mol*K) = -1.52
G298 (kcal/mol) = -3.93 |
|
|
! Library reaction: Unclassified
BR2+OH=BR+BROH 1.110000e+15 -0.660 0.000
|
| 1499. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.0 | +5.3 | +6.2 | +6.7 |
|---|
Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.91, Ea=(8020,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -7.79
S298 (cal/mol*K) = 0.26
G298 (kcal/mol) = -7.87 |
|
|
! Library reaction: Unclassified
BROH+H=BRO+H2 2.000000e+07 1.910 8.020
|
| 1500. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -36.93
S298 (cal/mol*K) = 4.76
G298 (kcal/mol) = -38.35 |
|
|
! Library reaction: Unclassified
BROH+H=HBR+OH 3.000000e+13 0.000 0.000
|
| 1501. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -68.40
S298 (cal/mol*K) = 0.32
G298 (kcal/mol) = -68.50 |
|
|
! Library reaction: Unclassified
BROH+H=BR+H2O 3.000000e+13 0.000 0.000
|
| 1502. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +5.4 | +5.7 | +5.8 |
|---|
Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -9.01
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -8.38 |
|
|
! Library reaction: Unclassified
BRO+HBR=BR+BROH 1.600000e+12 0.000 3.600
|
| 1503. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.7 | +7.7 | +7.8 |
|---|
Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -6.27
S298 (cal/mol*K) = 1.85
G298 (kcal/mol) = -6.82 |
|
|
! Library reaction: Unclassified
BROH+O=BRO+OH 7.200000e+13 0.000 0.854
|
| 1504. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +5.9 | +6.4 | +6.7 |
|---|
Arrhenius(A=(190,'cm^3/(mol*s)'), n=3.12, Ea=(-1250,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -22.46
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -21.76 |
|
|
! Library reaction: Unclassified
BROH+OH=BRO+H2O 1.900000e+02 3.120 -1.250
|
| 1505. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -9.0 | +1.5 | +4.7 | +6.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -8.0 | +2.5 | +5.7 | +7.3 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(48733,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+22,'cm^3/(mol*s)'), n=-1.52, Ea=(51140,'cal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = 50.47
S298 (cal/mol*K) = 26.51
G298 (kcal/mol) = 42.57 |
|
|
! Library reaction: Unclassified
BROH(+M)=BR+OH(+M) 1.000e+15 0.000 48.733
LOW/ 1.300e+22 -1.520 51.140 /
|
| 1506. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.1 | +1.8 | +3.4 | +4.3 |
|---|
Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.55, Ea=(13100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 8.83
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = 9.51 |
|
|
! Library reaction: Unclassified
BROH+HO2=BRO+H2O2 1.000000e+00 3.550 13.100
|
| 1507. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +5.7 | +5.9 | +6.1 |
|---|
Arrhenius(A=(7.6e+07,'cm^3/(mol*s)'), n=1.3, Ea=(500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3BR+OH=CH2BR+H2O 7.600000e+07 1.300 0.500
|
| 1508. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +5.3 | +6.0 | +6.5 |
|---|
Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.33, Ea=(4210,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3BR+O=CH2BR+OH 1.700000e+05 2.330 4.210
|
| 1509. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +3.9 | +4.6 | +5.0 |
|---|
Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CH3BR=CH2BR+CH4 1.260000e+12 0.000 10.100
|
| 1510. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.3 | +3.4 | +4.6 | +5.2 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(16700,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3BR+HO2=CH2BR+H2O2 1.000000e+13 0.000 16.700
|
| 1511. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.8 | +3.1 | +3.9 | +4.3 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BRO+CH3BR=BROH+CH2BR 3.000000e+11 0.000 10.700
|
| 1512. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.8 | +1.5 | +2.2 | +2.6 |
|---|
Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BR+CH2BR=BR2+CH2 5.000000e+09 0.000 10.200
|
| 1513. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.2 | +4.7 | +4.9 |
|---|
Arrhenius(A=(3.6e+11,'cm^3/(mol*s)'), n=0, Ea=(6200,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2BR+CH2O=CH3BR+HCO 3.600000e+11 0.000 6.200
|
| 1514. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.1 | +4.8 | +5.1 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H6+CH2BR=C2H5+CH3BR 1.000000e+12 0.000 8.500
|
| 1515. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +3.7 | +4.6 | +5.0 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+CH2BR=C2H3+CH3BR 2.000000e+12 0.000 12.000
|
| 1516. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2BR+HO2=BR+CH2O+OH 1.000000e+13 0.000 0.000
|
| 1517. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +6.4 | +6.1 | +6.0 |
|---|
Arrhenius(A=(3.1e+11,'cm^3/(mol*s)'), n=0, Ea=(-4300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2BR+CH3=C2H5BR 3.100000e+11 0.000 -4.300
|
| 1518. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.4 | +6.5 | +6.6 |
|---|
Arrhenius(A=(5.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2BR+CH3=C2H4+HBR 5.400000e+12 0.000 1.400
|
| 1519. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.5 | +6.0 | +6.2 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2BR+CH3=BR+C2H5 1.000000e+13 0.000 7.000
|
| 1520. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.6 | +3.4 | +4.4 | +4.9 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(13100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2BR+H2=CH3BR+H 2.000000e+12 0.000 13.100
|
| 1521. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.2 | +6.3 | +6.4 |
|---|
Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1750,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2BR+HBR=BR+CH3BR 3.500000e+12 0.000 1.750
|
| 1522. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.71e+13,'cm^3/(mol*s)'), n=0, Ea=(165,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
F+HBR=BR+HF 2.710000e+13 0.000 0.165
|
| 1523. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.7 | +6.8 | +6.8 |
|---|
Arrhenius(A=(7.83e+12,'cm^3/(mol*s)'), n=0, Ea=(715,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 2.03
S298 (cal/mol*K) = 6.49
G298 (kcal/mol) = 0.09 |
|
|
! Library reaction: Unclassified
BR+CH3CHO=CH3CO+HBR 7.830000e+12 0.000 0.715
|
| 1524. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.4 | +2.8 | +4.2 | +4.9 |
|---|
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(19300,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BR+CHF2-CF3=CF3-CF2+HBR 1.100000e+13 0.000 19.300
|
| 1525. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.2 | +8.2 | +8.2 | +8.2 |
|---|
Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -71.76
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -71.54 |
|
|
! Library reaction: Unclassified
BR+HCO=CO+HBR 1.700000e+14 0.000 0.000
|
| 1526. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.1 | +3.8 | +5.0 | +5.6 |
|---|
Arrhenius(A=(2.38e+13,'cm^3/(mol*s)'), n=0, Ea=(16580,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BR+CH2F2=CHF2+HBR 2.380000e+13 0.000 16.580
|
| 1527. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +4.2 | +5.4 | +6.0 |
|---|
Arrhenius(A=(5.45e+13,'cm^3/(mol*s)'), n=0, Ea=(16100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BR+CH3F=CH2F+HBR 5.450000e+13 0.000 16.100
|
| 1528. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -8.9 | -0.0 | +2.9 | +4.4 |
|---|
Arrhenius(A=(6.5e+14,'cm^3/(mol*s)'), n=0, Ea=(40540,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -24.52
S298 (cal/mol*K) = 5.08
G298 (kcal/mol) = -26.03 |
|
|
! Library reaction: Unclassified
BR2+H2=HBR+HBR 6.500000e+14 0.000 40.540
|
| 1529. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.9 | +2.6 | +2.4 | +2.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.9 | +3.6 | +3.4 | +3.3 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = -56.74
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = -49.39 |
|
|
! Library reaction: Unclassified
BR+O+M=BRO+M 3.000e+13 0.000 0.000
|
| 1530. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +4.6 | +5.4 | +5.8 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2+HBR=CH2BR+H 1.000000e+13 0.000 11.000
|
| 1531. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -69.82
S298 (cal/mol*K) = -32.14
G298 (kcal/mol) = -60.24 |
|
|
! Library reaction: Unclassified
BR+C2H5=C2H5BR 2.000000e+13 0.000 0.000
|
| 1532. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(7.11e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -51.11
S298 (cal/mol*K) = -0.98
G298 (kcal/mol) = -50.82 |
|
|
! Library reaction: Unclassified
BR+C2H5=C2H4+HBR 7.110000e+12 0.000 0.000
|
| 1533. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -80.67
S298 (cal/mol*K) = -31.89
G298 (kcal/mol) = -71.17 |
|
|
! Library reaction: Unclassified
BR+C2H3=C2H3BR 3.000000e+13 0.000 0.000
|
| 1534. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -11.8 | +0.9 | +5.1 | +7.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -10.8 | +1.9 | +6.1 | +8.2 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(8.2e+18,'cm^3/(mol*s)'), n=0, Ea=(59750,'cal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = 28.27
S298 (cal/mol*K) = 29.67
G298 (kcal/mol) = 19.43 |
|
|
! Library reaction: Unclassified
C2H3BR+M=C2H2+HBR+M 8.200e+18 0.000 59.750
|
| 1535. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.7 | +1.8 | +5.7 | +7.6 |
|---|
Arrhenius(A=(2.7e+13,'s^-1'), n=0, Ea=(53000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 18.70
S298 (cal/mol*K) = 31.15
G298 (kcal/mol) = 9.42 |
|
|
! Library reaction: Unclassified
C2H5BR=C2H4+HBR 2.700000e+13 0.000 53.000
|
| 1536. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2BR+O=BR+CH2O 7.000000e+12 0.000 0.000
|
| 1537. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.1 | +2.1 | +2.8 | +3.2 |
|---|
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2BR+OH=CH2O+HBR 2.000000e+10 0.000 10.000
|
| 1538. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2BR+HO2=CH3BR+O2 2.000000e+12 0.000 0.000
|
| 1539. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.5 | +3.1 | +4.0 | +4.4 |
|---|
Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2BR+CHF3=CF3+CH3BR 5.000000e+11 0.000 12.000
|
| 1540. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -66.27
S298 (cal/mol*K) = 1.95
G298 (kcal/mol) = -66.85 |
|
|
! Library reaction: Unclassified
BR+CH3O=CH2O+HBR 3.000000e+13 0.000 0.000
|
| 1541. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.2 | +1.2 | +3.1 | +4.0 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 23.79
S298 (cal/mol*K) = 9.14
G298 (kcal/mol) = 21.07 |
|
|
! Library reaction: Unclassified
BR+C2H4=C2H3+HBR 5.000000e+12 0.000 25.000
|
| 1542. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.9 | +3.1 | +4.4 | +5.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3BR+OH=BROH+CF3 1.000000e+13 0.000 18.000
|
| 1543. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.9 | +0.8 | +2.7 | +3.6 |
|---|
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(26000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 30.20
S298 (cal/mol*K) = 5.38
G298 (kcal/mol) = 28.59 |
|
|
! Library reaction: Unclassified
C2H3BR+OH=BROH+C2H3 3.000000e+12 0.000 26.000
|
| 1544. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +7.1 | +7.3 | +7.3 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -39.66
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -38.22 |
|
|
! Library reaction: Unclassified
C2H3BR+OH=BR+CH3CHO 3.000000e+13 0.000 1.500
|
| 1545. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.5 | +6.7 | +6.7 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -52.91
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -53.34 |
|
|
! Library reaction: Unclassified
C2H3BR+O=BR+CH3CO 1.000000e+13 0.000 2.390
|
| 1546. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +4.0 | +5.1 | +5.7 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 19.34
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 17.67 |
|
|
! Library reaction: Unclassified
C2H5BR+OH=BROH+C2H5 2.000000e+13 0.000 15.000
|
| 1547. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +5.7 | +6.1 | +6.3 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -0.74
S298 (cal/mol*K) = 2.72
G298 (kcal/mol) = -1.55 |
|
|
! Library reaction: Unclassified
C2H5BR+CH3=C2H5+CH3BR 1.000000e+13 0.000 6.000
|
| 1548. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +4.6 | +5.4 | +5.8 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 10.12
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = 9.38 |
|
|
! Library reaction: Unclassified
C2H3BR+CH3=C2H3+CH3BR 1.000000e+13 0.000 11.000
|
| 1549. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +4.3 | +4.8 | +5.1 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5BR+CF3=C2H5+CF3BR 1.000000e+12 0.000 8.000
|
| 1550. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.9 | +4.1 | +4.8 | +5.2 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3BR+CF3=C2H3+CF3BR 2.000000e+12 0.000 10.000
|
| 1551. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.2 | +4.2 | +5.3 | +5.8 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 13.07
S298 (cal/mol*K) = 7.48
G298 (kcal/mol) = 10.84 |
|
|
! Library reaction: Unclassified
C2H5BR+O=BRO+C2H5 2.000000e+13 0.000 14.000
|
| 1552. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -80.77
S298 (cal/mol*K) = -2.82
G298 (kcal/mol) = -79.93 |
|
|
! Library reaction: Unclassified
BRO+HCO=BROH+CO 5.000000e+12 0.000 0.000
|
| 1553. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -99.17
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -98.50 |
|
|
! Library reaction: Unclassified
BRO+CH3=CH2O+HBR 1.000000e+13 0.000 0.000
|
| 1554. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -75.28
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = -75.24 |
|
|
! Library reaction: Unclassified
BRO+CH3O=BROH+CH2O 1.000000e+13 0.000 0.000
|
| 1555. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +4.8 | +5.3 | +5.7 |
|---|
Arrhenius(A=(485000,'cm^3/(mol*s)'), n=1.9, Ea=(2590,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -17.74
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -16.45 |
|
|
! Library reaction: Unclassified
CH3O+HBR=BR+CH3OH 4.850000e+05 1.900 2.590
|
| 1556. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.0 | +3.0 | +4.7 | +5.5 |
|---|
Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 13.69
S298 (cal/mol*K) = 2.94
G298 (kcal/mol) = 12.82 |
|
|
! Library reaction: Unclassified
BR+CH2=CH+HBR 1.100000e+14 0.000 23.000
|
| 1557. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.6 | +7.7 | +7.7 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(830,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3BR+F=CH2BR+HF 6.000000e+13 0.000 0.830
|
| 1558. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -16.2 | -4.9 | -1.2 | +0.7 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(51390,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CCH+HBR=BTP 2.000000e+12 0.000 51.390
|
| 1559. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -22.3 | -4.3 | +1.7 | +4.7 |
|---|
Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(82460,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BTP=BR+CF3CCH2 5.000000e+13 0.000 82.460
|
| 1560. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +5.7 | +6.0 | +6.2 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BTP+H=BR+CF3CHCH2 5.000000e+12 0.000 4.780
|
| 1561. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +5.2 | +5.9 | +6.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BTP+H=CF3CHBRCH2 2.000000e+13 0.000 9.560
|
| 1562. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.3 | +6.5 | +6.6 |
|---|
Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2630,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BR+CF3CHCH2=CF3CHBRCH2 8.000000e+12 0.000 2.630
|
| 1563. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +5.9 | +6.8 | +7.2 |
|---|
Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BTP+H=CF3CCH2+HBR 3.000000e+14 0.000 11.850
|
| 1564. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.7 | +7.0 | +7.2 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BTP+H=C2H3BR+CF3 5.000000e+13 0.000 4.780
|
| 1565. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.6 | +5.8 | +6.8 | +7.3 |
|---|
Arrhenius(A=(8e+14,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BTP+H=CF3CBRCH+H2 8.000000e+14 0.000 14.340
|
| 1566. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.5 | +6.7 | +6.7 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BTP+OH=BR+CF3COCH3 1.000000e+13 0.000 2.390
|
| 1567. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.0 | +5.3 | +5.5 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CHCH2+OH=CF3COCH3+H 1.000000e+12 0.000 4.780
|
| 1568. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +6.4 | +6.8 | +7.0 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(5980,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BTP+OH=CF3CBRCH+H2O 5.000000e+13 0.000 5.980
|
| 1569. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.0 | +5.3 | +5.5 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BTP+O=BR+CF3+CH2CO 1.000000e+12 0.000 4.780
|
| 1570. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.7 | +7.0 | +7.2 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CHCH2+H=C2H4+CF3 5.000000e+13 0.000 4.780
|
| 1571. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.4 | +6.0 | +6.9 | +7.3 |
|---|
Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 9.13
S298 (cal/mol*K) = 5.24
G298 (kcal/mol) = 7.57 |
|
|
! Library reaction: Unclassified
CF3CHCH2+H=CF3CCH2+H2 4.000000e+14 0.000 11.850
|
| 1572. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.8 | +8.0 | +8.0 |
|---|
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CHCH2+O=CF3+CH3CO 2.000000e+14 0.000 2.390
|
| 1573. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CHCH2+OH=CF3+CH3CHO 1.000000e+13 0.000 0.000
|
| 1574. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.5 | +4.1 | +5.0 | +5.4 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CHCH2+CH3=C3H6+CF3 5.000000e+12 0.000 11.850
|
| 1575. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +10.6 | +12.1 | +12.7 | +12.9 |
|---|
Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(7170,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CBRCH=BR+CF3CCH 5.000000e+13 0.000 7.170
|
| 1576. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.7 | +8.1 | +8.3 |
|---|
Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CCH+H=CF3CCH2 6.000000e+14 0.000 4.780
|
| 1577. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.9 | +5.2 | +7.9 | +9.3 |
|---|
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CCH2=C2H2+CF3 2.000000e+13 0.000 37.000
|
| 1578. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.1 | +2.1 | +3.8 | +4.7 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CCH2+O2=CF3CCH+HO2 2.000000e+13 0.000 23.900
|
| 1579. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.6 | +6.9 | +7.1 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CCH2+H=C2H3+CF3 4.000000e+13 0.000 4.780
|
| 1580. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CCH2+O=CF3+CH2CO 5.000000e+13 0.000 0.000
|
| 1581. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.2 | +7.4 | +7.4 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CCH2+O=CF3CCH+OH 5.000000e+13 0.000 2.390
|
| 1582. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +5.6 | +6.3 | +6.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CCH2+OH=CF3+CH2CO+H 5.000000e+13 0.000 9.560
|
| 1583. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.7 | +7.0 | +7.2 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CCH2+OH=CF3CCH+H2O 5.000000e+13 0.000 4.780
|
| 1584. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.6 | +6.9 | +7.1 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CCH2+CH3=CF3+CH3CCH2 4.000000e+13 0.000 4.780
|
| 1585. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +6.2 | +6.9 | +7.3 |
|---|
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CCH+H=C2H2+CF3 2.000000e+14 0.000 9.560
|
| 1586. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.5 | +6.7 | +6.7 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CCH+O=CF3+HCCO 1.000000e+13 0.000 2.390
|
| 1587. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +7.3 | +7.6 | +7.8 |
|---|
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CCH+OH=CF3+CH2CO 2.000000e+14 0.000 4.780
|
| 1588. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +6.2 | +6.9 | +7.3 |
|---|
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CCH+CH3=CF3+pC3H4 2.000000e+14 0.000 9.560
|
| 1589. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CH3CO=CF3COCH3 4.000000e+13 0.000 0.000
|
| 1590. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.7 | +3.6 | +5.3 | +6.2 |
|---|
Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3COCH3+H=CF3+CH2CO+H2 6.000000e+14 0.000 23.900
|
| 1591. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.9 | +7.2 | +7.3 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3COCH3+OH=CF3+CH2CO+H2O 5.000000e+13 0.000 3.585
|
| 1592. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +5.0 | +5.8 | +6.2 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(10500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BTP+CF3=CF3CBRCH+CHF3 2.000000e+13 0.000 10.500
|
| 1593. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.9 | +5.6 | +6.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BTP+CF3=CF3BR+CF3CCH2 1.000000e+13 0.000 9.500
|
| 1594. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.2 | +6.7 | +6.9 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BTP+F=CF3CBRCH+HF 5.000000e+13 0.000 7.000
|
| 1595. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.6 | +5.1 | +5.4 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3+CF3BR=BR+CF3-CF3 2.000000e+12 0.000 8.000
|
| 1596. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.6 | +4.8 | +5.5 | +5.9 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3COCH3+F=CF3+CH2CO+HF 1.000000e+13 0.000 10.000
|
| 1597. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +5.3 | +6.1 | +6.5 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CF3CCH+F=C2HF+CF3 5.000000e+13 0.000 11.000
|
| 1598. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+F=HF+nC3H7 3.500000e+13 0.000 0.000
|
| 1599. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+F=HF+iC3H7 4.100000e+13 0.000 0.000
|
| 1600. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.0 | +3.9 | +4.5 | +4.8 |
|---|
Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+CF3=CHF3+nC3H7 5.400000e+11 0.000 8.540
|
| 1601. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +3.8 | +4.3 | +4.5 |
|---|
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+CF3=CHF3+iC3H7 1.800000e+11 0.000 6.520
|
| 1602. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +3.9 | +4.5 | +4.7 |
|---|
Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+CF3-CF2=CHF2-CF3+nC3H7 3.900000e+11 0.000 7.800
|
| 1603. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +4.2 | +4.6 | +4.9 |
|---|
Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+CF3-CF2=CHF2-CF3+iC3H7 3.300000e+11 0.000 6.100
|
| 1604. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.0 | +5.4 | +6.2 | +6.6 |
|---|
Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BR+C3H8=HBR+nC3H7 7.000000e+13 0.000 11.000
|
| 1605. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.0 | +5.8 | +6.5 | +6.8 |
|---|
Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(8600,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BR+C3H8=HBR+iC3H7 5.300000e+13 0.000 8.600
|
| 1606. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+F=CH3CH2O+HF 3.800000e+13 0.000 0.000
|
| 1607. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+F=CH3CHOH+HF 1.500000e+13 0.000 0.000
|
| 1608. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+F=C2H4OH+HF 2.300000e+13 0.000 0.000
|
| 1609. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.4 | +3.5 | +4.2 | +4.5 |
|---|
Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+CF3=CH3CHOH+CHF3 4.000000e+11 0.000 9.700
|
| 1610. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.6 | +4.6 | +5.7 | +6.2 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
BR+C2H5OH=CH3CHOH+HBR 5.000000e+13 0.000 14.000
|
|